#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:23:39 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 292886 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/14/1571428.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571428
loop_
_publ_author_name
'Murphy, Jennifer N.'
'Kobti, Joy-Lynn'
'Dao, Michelle'
'Wear, Darcy'
'Okoko, Michael'
'Pandey, Siyaram'
'Vukotic, V. Nicholas'
_publ_section_title
;
 Therapeutic coordination polymers: tailoring drug release through
 metal-ligand interactions.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              7041
_journal_page_last               7050
_journal_paper_doi               10.1039/d4sc00732h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C42 H46 Cl4 Mg N6 O6'
_chemical_formula_sum            'C42 H46 Cl4 Mg N6 O6'
_chemical_formula_weight         896.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.4270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.48440(10)
_cell_length_b                   20.9466(2)
_cell_length_c                   12.84190(10)
_cell_measurement_reflns_used    18603
_cell_measurement_temperature    170
_cell_measurement_theta_max      78.6040
_cell_measurement_theta_min      4.1740
_cell_volume                     2177.50(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -136.76 -25.76   1.00   15.00    -- -105.12  83.74 -29.95  111
  2  ω    176.08 271.08   1.00   15.00    -- -105.12 -59.25 -99.92   95
  3  ω    176.08 271.08   1.00   15.00    -- -105.12 -59.25  20.08   95
  4  ω   -136.76 -25.76   1.00   15.00    -- -105.12  83.74-149.95  111
  5  ω      3.93  99.93   1.00   15.00    --   20.69  59.25  69.92   96
  6  ω    176.08 271.08   1.00   15.00    -- -105.12 -59.25-139.92   95
  7  ω   -136.76 -25.76   1.00   15.00    -- -105.12  83.74  90.05  111
  8  ω      3.93  99.93   1.00   15.00    --   20.69  59.25 159.92   96
  9  ω    176.08 271.08   1.00   15.00    -- -105.12 -59.25 -19.92   95
 10  ω    176.08 271.08   1.00   15.00    -- -105.12 -59.25  60.08   95
 11  ω    176.08 271.08   1.00   15.00    -- -105.12 -59.25-179.92   95
 12  ω    -26.23  72.77   1.00   15.00    --   50.69 -83.74 131.95   99
 13  ω   -136.76 -25.76   1.00   15.00    -- -105.12  83.74  10.05  111
 14  ω   -136.76 -25.76   1.00   15.00    -- -105.12  83.74 170.05  111
 15  ω   -136.76 -25.76   1.00   15.00    -- -105.12  83.74 130.05  111
 16  ω    191.08 286.08   1.00   15.00    --  -90.12 -59.25 110.08   95
 17  ω   -136.76 -25.76   1.00   15.00    -- -105.12  83.74-109.95  111
 18  ω   -136.76 -25.76   1.00   15.00    -- -105.12  83.74  50.05  111
 19  ω    176.08 271.08   1.00   15.00    -- -105.12 -59.25 -59.92   95
 20  ω   -136.76 -25.76   1.00   15.00    -- -105.12  83.74 -69.95  111
 21  ω    176.08 271.08   1.00   15.00    -- -105.12 -59.25 140.08   95
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0844795000
_diffrn_orient_matrix_UB_12      -0.0631585000
_diffrn_orient_matrix_UB_13      0.0473560000
_diffrn_orient_matrix_UB_21      0.0963709000
_diffrn_orient_matrix_UB_22      0.0349907000
_diffrn_orient_matrix_UB_23      0.1053506000
_diffrn_orient_matrix_UB_31      -0.1406391000
_diffrn_orient_matrix_UB_32      -0.0139726000
_diffrn_orient_matrix_UB_33      0.0497304000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40598
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.260
_diffrn_reflns_theta_min         4.180
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0738P)²+0.7125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4314
_reflns_number_total             4696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00732h4.cif
_cod_data_source_block           cu_jnm056
_cod_depositor_comments
'Adding full bibliography for 1571426--1571436.cif.'
_cod_database_code               1571428
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.580
_shelx_estimated_absorpt_t_min   0.375
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     79.01
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 C20-H3
 1.889432 with sigma of 0.02
 Mg1-H3
 2.613869 with sigma of 0.02
3.a Riding coordinates:
 N3(H3A)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
3.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.758
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.45264(6) 0.64699(2) 0.33837(3) 0.03965(14) Uani 1 1 d . . . . .
Cl2 Cl 0.32534(5) 0.73464(2) 0.70165(3) 0.03090(12) Uani 1 1 d . . . . .
Mg1 Mg 0.500000 0.500000 1.000000 0.01905(16) Uani 1 2 d DS T P . .
O1 O 0.58169(13) 0.50557(5) 0.86471(8) 0.0227(2) Uani 1 1 d . . . . .
O2 O 0.42561(14) 0.58251(5) 0.76489(9) 0.0282(3) Uani 1 1 d . . . . .
O3 O 0.60834(15) 0.40973(5) 1.04023(9) 0.0274(2) Uani 1 1 d D . . . .
H3 H 0.619(2) 0.4025(9) 1.1097(9) 0.041 Uiso 1 1 d DR . . . .
N1 N 0.27325(15) 0.45377(6) 0.90007(10) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.10220(16) 0.40344(6) 0.75999(10) 0.0225(3) Uani 1 1 d . . . . .
N3 N 0.46460(15) 0.64116(6) 0.57473(10) 0.0207(3) Uani 1 1 d . . . . .
H3A H 0.426902 0.633222 0.630222 0.025 Uiso 1 1 d R . . . .
C00K C 0.01846(19) 0.41281(8) 0.83506(13) 0.0272(3) Uani 1 1 d . . . . .
H00K H -0.091717 0.400308 0.828524 0.033 Uiso 1 1 calc R . . . .
C1 C 0.53340(17) 0.53945(6) 0.78017(11) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.61078(19) 0.52737(7) 0.68893(12) 0.0220(3) Uani 1 1 d . . . . .
H2A H 0.682336 0.489139 0.707609 0.026 Uiso 1 1 calc R . . . .
H2B H 0.521684 0.517933 0.620778 0.026 Uiso 1 1 calc R . . . .
C3 C 0.71235(18) 0.58269(7) 0.66824(11) 0.0189(3) Uani 1 1 d . . . . .
C4 C 0.63796(17) 0.63634(7) 0.60695(11) 0.0184(3) Uani 1 1 d . . . . .
C5 C 0.73710(18) 0.68301(7) 0.58026(12) 0.0225(3) Uani 1 1 d . . . . .
H5 H 0.687129 0.718223 0.536000 0.027 Uiso 1 1 calc R . . . .
C6 C 0.90815(19) 0.67829(8) 0.61796(13) 0.0264(3) Uani 1 1 d . . . . .
H6 H 0.974380 0.710073 0.598776 0.032 Uiso 1 1 calc R . . . .
C7 C 0.98278(19) 0.62745(8) 0.68344(13) 0.0283(3) Uani 1 1 d . . . . .
H7 H 1.099698 0.625008 0.711549 0.034 Uiso 1 1 calc R . . . .
C8 C 0.8842(2) 0.58017(8) 0.70736(12) 0.0253(3) Uani 1 1 d . . . . .
H8 H 0.935338 0.545126 0.751620 0.030 Uiso 1 1 calc R . . . .
C9 C 0.38350(17) 0.69446(7) 0.51611(12) 0.0212(3) Uani 1 1 d . . . . .
C10 C 0.30759(18) 0.74064(7) 0.56382(13) 0.0239(3) Uani 1 1 d . . . . .
C11 C 0.2202(2) 0.79193(8) 0.50557(16) 0.0330(4) Uani 1 1 d . . . . .
H11 H 0.167133 0.821632 0.539868 0.040 Uiso 1 1 calc R . . . .
C12 C 0.2116(2) 0.79909(8) 0.39716(17) 0.0390(4) Uani 1 1 d . . . . .
H12 H 0.153530 0.834296 0.356775 0.047 Uiso 1 1 calc R . . . .
C13 C 0.2870(2) 0.75537(9) 0.34702(15) 0.0361(4) Uani 1 1 d . . . . .
H13 H 0.282512 0.760745 0.272726 0.043 Uiso 1 1 calc R . . . .
C14 C 0.3692(2) 0.70360(8) 0.40605(13) 0.0270(3) Uani 1 1 d . . . . .
C15 C 0.25332(18) 0.42876(7) 0.80241(12) 0.0234(3) Uani 1 1 d . . . . .
H15 H 0.336233 0.428701 0.766463 0.028 Uiso 1 1 calc R . . . .
C16 C 0.1252(2) 0.44365(8) 0.92079(13) 0.0266(3) Uani 1 1 d . . . . .
H16 H 0.101125 0.456317 0.985406 0.032 Uiso 1 1 calc R . . . .
C17 C 0.0364(2) 0.37559(7) 0.65051(12) 0.0261(3) Uani 1 1 d . . . . .
H17A H -0.037389 0.339505 0.653709 0.031 Uiso 1 1 calc R . . . .
H17B H 0.129023 0.358499 0.626930 0.031 Uiso 1 1 calc R . . . .
C18 C -0.05911(19) 0.42386(8) 0.56671(12) 0.0246(3) Uani 1 1 d . . . . .
H18A H -0.146161 0.443315 0.593364 0.030 Uiso 1 1 calc R . . . .
H18B H -0.114328 0.401219 0.497753 0.030 Uiso 1 1 calc R . . . .
C19 C 0.04881(18) 0.47676(7) 0.54333(12) 0.0230(3) Uani 1 1 d . . . . .
H19A H 0.101162 0.500500 0.611605 0.028 Uiso 1 1 calc R . . . .
H19B H 0.137906 0.457424 0.518592 0.028 Uiso 1 1 calc R . . . .
C20 C 0.7343(3) 0.37699(12) 1.01349(18) 0.0518(6) Uani 1 1 d D . . . .
H20A H 0.712373 0.377112 0.934097 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.738783 0.332854 1.039528 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.840288 0.398033 1.048085 0.078 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 180.0 . 3_667 ?
O1 Mg1 O3 91.46(4) 3_667 3_667 ?
O1 Mg1 O3 88.54(4) . 3_667 ?
O1 Mg1 O3 88.54(4) 3_667 . ?
O1 Mg1 O3 91.46(4) . . ?
O1 Mg1 N1 89.38(4) 3_667 3_667 ?
O1 Mg1 N1 90.62(4) . 3_667 ?
O1 Mg1 N1 89.38(4) . . ?
O1 Mg1 N1 90.62(5) 3_667 . ?
O3 Mg1 O3 180.0 . 3_667 ?
O3 Mg1 N1 90.63(5) . 3_667 ?
O3 Mg1 N1 90.63(5) 3_667 . ?
O3 Mg1 N1 89.37(5) 3_667 3_667 ?
O3 Mg1 N1 89.37(5) . . ?
N1 Mg1 N1 180.0 3_667 . ?
C1 O1 Mg1 130.95(10) . . ?
C20 O3 Mg1 133.87(12) . . ?
C15 N1 Mg1 124.79(10) . . ?
C15 N1 C16 104.92(13) . . ?
C16 N1 Mg1 130.29(10) . . ?
C00K N2 C17 126.92(13) . . ?
C15 N2 C00K 106.91(13) . . ?
C15 N2 C17 126.02(13) . . ?
C9 N3 C4 121.02(11) . . ?
C16 C00K N2 106.07(14) . . ?
O1 C1 C2 117.72(13) . . ?
O2 C1 O1 124.95(13) . . ?
O2 C1 C2 117.33(12) . . ?
C3 C2 C1 113.96(11) . . ?
C4 C3 C2 121.69(13) . . ?
C8 C3 C2 119.78(13) . . ?
C8 C3 C4 118.50(13) . . ?
N3 C4 C3 118.41(12) . . ?
C5 C4 N3 122.04(13) . . ?
C5 C4 C3 119.56(13) . . ?
C6 C5 C4 120.50(14) . . ?
C7 C6 C5 120.37(14) . . ?
C6 C7 C8 119.07(14) . . ?
C7 C8 C3 121.84(14) . . ?
C10 C9 N3 121.98(13) . . ?
C14 C9 N3 122.11(14) . . ?
C14 C9 C10 115.89(14) . . ?
C9 C10 Cl2 119.03(11) . . ?
C11 C10 Cl2 118.32(13) . . ?
C11 C10 C9 122.65(15) . . ?
C12 C11 C10 119.04(17) . . ?
C11 C12 C13 120.40(15) . . ?
C12 C13 C14 119.42(17) . . ?
C9 C14 Cl1 119.17(12) . . ?
C13 C14 Cl1 118.24(14) . . ?
C13 C14 C9 122.57(16) . . ?
N1 C15 N2 112.12(13) . . ?
C00K C16 N1 109.98(14) . . ?
N2 C17 C18 112.47(13) . . ?
C17 C18 C19 113.49(12) . . ?
C19 C19 C18 112.42(15) 3_566 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C14 1.7408(18) . ?
Cl2 C10 1.7354(17) . ?
Mg1 O1 2.0576(10) . ?
Mg1 O1 2.0576(10) 3_667 ?
Mg1 O3 2.0982(11) . ?
Mg1 O3 2.0982(11) 3_667 ?
Mg1 N1 2.1924(13) 3_667 ?
Mg1 N1 2.1924(13) . ?
O1 C1 1.2584(17) . ?
O2 C1 1.2574(18) . ?
O3 C20 1.397(2) . ?
N1 C15 1.322(2) . ?
N1 C16 1.376(2) . ?
N2 C00K 1.372(2) . ?
N2 C15 1.3430(19) . ?
N2 C17 1.4692(19) . ?
N3 C4 1.4072(18) . ?
N3 C9 1.4058(18) . ?
C00K C16 1.361(2) . ?
C1 C2 1.5261(19) . ?
C2 C3 1.5144(19) . ?
C3 C4 1.4081(19) . ?
C3 C8 1.394(2) . ?
C4 C5 1.398(2) . ?
C5 C6 1.389(2) . ?
C6 C7 1.387(2) . ?
C7 C8 1.389(2) . ?
C9 C10 1.401(2) . ?
C9 C14 1.395(2) . ?
C10 C11 1.390(2) . ?
C11 C12 1.380(3) . ?
C12 C13 1.382(3) . ?
C13 C14 1.386(2) . ?
C17 C18 1.521(2) . ?
C18 C19 1.524(2) . ?
C19 C19 1.523(3) 3_566 ?
