#------------------------------------------------------------------------------
#$Date: 2021-01-07 05:50:47 +0100 (jue 07 de ene de 2021) $
#$Revision: 260677 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/73/7127301.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_7127301
loop_
_publ_author_name
'Schneider, Matthew L.'
'Linder-Patton, Oliver M'
'Bloch, Witold M.'
_publ_section_title
;
 A covalent deprotection strategy for assembling supramolecular
 coordination polymers from metal-organic cages.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12969
_journal_page_last               12972
_journal_paper_doi               10.1039/d0cc05349j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C19 H13 N3 O2 Pt, 0.67(H2 O)'
_chemical_formula_sum            'C19 H14.33 N3 O2.67 Pt'
_chemical_formula_weight         522.42
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-14 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   30.4714(3)
_cell_length_b                   30.4714(3)
_cell_length_c                   10.04190(10)
_cell_measurement_reflns_used    7984
_cell_measurement_temperature    150
_cell_measurement_theta_max      75.6470
_cell_measurement_theta_min      2.8780
_cell_volume                     8074.79(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_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     54.00 115.00   0.50    1.68    --   42.80 166.00-151.00  122
  2  ω   -131.00 -72.00   0.50    1.59    --  -84.50-123.00  68.00  118
  3  ω    -61.00 -36.00   0.50    1.59    --  -84.50  34.00-154.00   50
  4  ω    115.00 177.00   0.50    1.59    --  108.63 115.00  62.00  124
  5  ω     75.00 115.00   0.50    1.68    --   42.80 125.00-150.00   80
  6  ω     76.00 101.00   0.50    1.68    --   42.80 125.00 -90.00   50
  7  ω     31.00  63.00   0.50    1.59    --  108.63 -30.00-150.00   64
  8  ω     45.00  78.00   0.50    1.59    --  108.63 -45.00   0.00   66
  9  ω     36.00  77.00   0.50    1.59    --  108.63 -45.00 -60.00   82
 10  ω     31.00  57.00   0.50    1.59    --  108.63 -30.00 120.00   52
 11  ω     31.00  56.00   0.50    1.59    --  108.63 -34.00  48.00   50
 12  ω     39.00  65.00   0.50    1.59    --  108.63 -45.00  90.00   52
 13  ω     30.00  57.00   0.50    1.59    --  108.63 -30.00   0.00   54
 14  ω     30.00  60.00   0.50    1.59    --  108.63 -30.00-180.00   60
 15  ω     35.00  61.00   0.50    1.59    --  108.63 -30.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0031769000
_diffrn_orient_matrix_UB_12      -0.0154949000
_diffrn_orient_matrix_UB_13      0.1441478000
_diffrn_orient_matrix_UB_21      -0.0346005000
_diffrn_orient_matrix_UB_22      0.0204672000
_diffrn_orient_matrix_UB_23      0.0464241000
_diffrn_orient_matrix_UB_31      -0.0468840000
_diffrn_orient_matrix_UB_32      -0.0524233000
_diffrn_orient_matrix_UB_33      -0.0245301000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8439
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.044
_diffrn_reflns_theta_max         67.044
_diffrn_reflns_theta_min         2.900
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       block
_exptl_crystal_F_000             4476
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0320P)²+29.8032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3137
_reflns_number_total             3188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05349j2.cif
_cod_data_source_block           1P
_cod_depositor_comments
'Adding full bibliography for 7127299--7127303.cif.'
_cod_original_cell_volume        8074.79(18)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7127301
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C19H13N3O2Pt
_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   0.525
_shelx_estimated_absorpt_t_min   0.525
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.04
3. Others
 Fixed Sof: O3(0.33333) O4(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C9(H9), C2(H2A), C17(H17), C14(H14), C12(H12), C16(H16), C10(H10),
 C15(H15), C11(H11), C3(H3), C5(H5), C4(H4)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.447
_oxdiff_exptl_absorpt_empirical_full_min 0.750
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Pt1 Pt 0.64353(2) 0.65767(2) 0.29353(2) 0.02864(7) Uani 1 1 d . . . . .
O1 O 0.71201(9) 0.65616(9) 0.3001(2) 0.0318(5) Uani 1 1 d . . . . .
O2 O 0.79578(9) 0.70843(10) 0.2895(3) 0.0381(6) Uani 1 1 d . . . . .
N1 N 0.59804(11) 0.58261(12) 0.3020(3) 0.0333(6) Uani 1 1 d . . . . .
N3 N 0.69391(11) 0.73309(11) 0.2967(3) 0.0305(6) Uani 1 1 d . . . . .
N2 N 0.52254(12) 0.51557(13) 0.3378(3) 0.0402(7) Uani 1 1 d . . . . .
H2 H 0.490505 0.497416 0.352079 0.048 Uiso 1 1 calc R . . . .
C18 C 0.74265(13) 0.74420(13) 0.2830(3) 0.0293(7) Uani 1 1 d . . . . .
C19 C 0.75149(13) 0.69988(13) 0.2893(3) 0.0295(7) Uani 1 1 d . . . . .
C1 C 0.57542(14) 0.65361(15) 0.2892(4) 0.0365(8) Uani 1 1 d . . . . .
C7 C 0.54895(13) 0.56638(15) 0.3232(4) 0.0359(8) Uani 1 1 d . . . . .
C8 C 0.60395(13) 0.54047(13) 0.3017(3) 0.0328(7) Uani 1 1 d . . . . .
C9 C 0.64642(14) 0.53569(15) 0.2804(4) 0.0371(8) Uani 1 1 d . . . . .
H9 H 0.678015 0.563621 0.262328 0.045 Uiso 1 1 calc R . . . .
C2 C 0.56195(15) 0.69004(17) 0.2579(4) 0.0419(9) Uani 1 1 d . . . . .
H2A H 0.587151 0.722299 0.232789 0.050 Uiso 1 1 calc R . . . .
C6 C 0.53373(14) 0.60419(16) 0.3161(4) 0.0390(8) Uani 1 1 d . . . . .
C13 C 0.55614(14) 0.49799(15) 0.3258(4) 0.0382(8) Uani 1 1 d . . . . .
C17 C 0.78216(15) 0.79315(14) 0.2782(4) 0.0367(8) Uani 1 1 d . . . . .
H17 H 0.815140 0.799532 0.267030 0.044 Uiso 1 1 calc R . . . .
C14 C 0.68531(16) 0.77158(16) 0.3135(4) 0.0424(9) Uani 1 1 d . . . . .
H14 H 0.652196 0.764363 0.327698 0.051 Uiso 1 1 calc R . . . .
C12 C 0.54964(16) 0.44966(15) 0.3351(4) 0.0474(10) Uani 1 1 d . . . . .
H12 H 0.518166 0.421565 0.353245 0.057 Uiso 1 1 calc R . . . .
C16 C 0.77293(16) 0.83278(15) 0.2899(4) 0.0436(9) Uani 1 1 d . . . . .
H16 H 0.799108 0.866208 0.284047 0.052 Uiso 1 1 calc R . . . .
C10 C 0.63925(16) 0.48721(15) 0.2876(4) 0.0441(9) Uani 1 1 d . . . . .
H10 H 0.666731 0.482466 0.272909 0.053 Uiso 1 1 calc R . . . .
C15 C 0.72308(17) 0.82121(16) 0.3109(5) 0.0477(10) Uani 1 1 d . . . . .
H15 H 0.715542 0.846989 0.322961 0.057 Uiso 1 1 calc R . . . .
C11 C 0.59221(16) 0.44531(16) 0.3160(5) 0.0493(10) Uani 1 1 d . . . . .
H11 H 0.589350 0.413533 0.322257 0.059 Uiso 1 1 calc R . . . .
C3 C 0.51190(17) 0.6794(2) 0.2633(5) 0.0521(11) Uani 1 1 d . . . . .
H3 H 0.504361 0.704756 0.243293 0.062 Uiso 1 1 calc R . . . .
C5 C 0.48390(16) 0.59361(19) 0.3225(4) 0.0489(10) Uani 1 1 d . . . . .
H5 H 0.457968 0.561125 0.343098 0.059 Uiso 1 1 calc R . . . .
C4 C 0.47334(16) 0.63169(19) 0.2981(5) 0.0527(11) Uani 1 1 d . . . . .
H4 H 0.440233 0.625355 0.304899 0.063 Uiso 1 1 calc R . . . .
O3 O 0.9117(5) 0.9236(7) 0.282(2) 0.139(7) Uani 0.3333 1 d . . P A -1
O4 O 0.9675(11) 1.0011(16) 0.257(3) 0.218(12) Uani 0.3333 1 d . U P B -2
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'
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'
Pt Pt -4.5932 6.9264 '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
N1 Pt1 O1 95.81(11) . . ?
N1 Pt1 N3 174.78(12) . . ?
N1 Pt1 C1 80.04(15) . . ?
N3 Pt1 O1 80.08(10) . . ?
C1 Pt1 O1 175.83(13) . . ?
C1 Pt1 N3 104.04(14) . . ?
C19 O1 Pt1 113.6(2) . . ?
C7 N1 Pt1 116.0(3) . . ?
C7 N1 C8 107.3(3) . . ?
C8 N1 Pt1 136.5(2) . . ?
C18 N3 Pt1 113.3(2) . . ?
C14 N3 Pt1 128.9(3) . . ?
C14 N3 C18 117.8(3) . . ?
C7 N2 C13 107.7(3) . . ?
N3 C18 C19 115.9(3) . . ?
N3 C18 C17 122.1(3) . . ?
C17 C18 C19 121.6(3) . . ?
O1 C19 C18 116.2(3) . . ?
O2 C19 O1 125.3(3) . . ?
O2 C19 C18 118.4(3) . . ?
C2 C1 Pt1 131.1(3) . . ?
C2 C1 C6 114.8(3) . . ?
C6 C1 Pt1 114.0(3) . . ?
N1 C7 N2 110.9(3) . . ?
N1 C7 C6 116.3(3) . . ?
N2 C7 C6 132.6(3) . . ?
N1 C8 C9 131.2(3) . . ?
N1 C8 C13 107.4(3) . . ?
C9 C8 C13 121.4(3) . . ?
C10 C9 C8 116.5(3) . . ?
C3 C2 C1 122.0(4) . . ?
C1 C6 C7 112.3(3) . . ?
C5 C6 C1 123.1(4) . . ?
C5 C6 C7 124.3(4) . . ?
N2 C13 C8 106.7(3) . . ?
N2 C13 C12 131.9(4) . . ?
C12 C13 C8 121.5(4) . . ?
C18 C17 C16 119.9(4) . . ?
N3 C14 C15 122.9(4) . . ?
C11 C12 C13 116.7(4) . . ?
C17 C16 C15 117.8(4) . . ?
C9 C10 C11 122.1(4) . . ?
C14 C15 C16 119.4(4) . . ?
C12 C11 C10 121.8(4) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C5 C6 119.2(4) . . ?
C5 C4 C3 120.0(4) . . ?
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
Pt1 O1 2.111(2) . ?
Pt1 N1 1.997(3) . ?
Pt1 N3 2.028(3) . ?
Pt1 C1 2.017(4) . ?
O1 C19 1.277(4) . ?
O2 C19 1.240(4) . ?
N1 C7 1.337(5) . ?
N1 C8 1.383(5) . ?
N3 C18 1.355(4) . ?
N3 C14 1.334(5) . ?
N2 C7 1.349(5) . ?
N2 C13 1.378(5) . ?
C18 C19 1.505(5) . ?
C18 C17 1.371(5) . ?
C1 C2 1.398(6) . ?
C1 C6 1.429(6) . ?
C7 C6 1.443(6) . ?
C8 C9 1.389(5) . ?
C8 C13 1.404(5) . ?
C9 C10 1.383(6) . ?
C2 C3 1.393(6) . ?
C6 C5 1.387(6) . ?
C13 C12 1.388(6) . ?
C17 C16 1.375(6) . ?
C14 C15 1.368(6) . ?
C12 C11 1.382(6) . ?
C16 C15 1.393(6) . ?
C10 C11 1.391(6) . ?
C3 C4 1.382(7) . ?
C5 C4 1.372(7) . ?
