#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:09:16 +0200 (lun 05 de jul de 2021) $
#$Revision: 267119 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/27/7242745.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_7242745
loop_
_publ_author_name
'Wang, San-Tai'
'Zheng, Xiao'
'Zhang, Shu-Hua'
'Li, Guangzhao'
'Xiao, Yu'
_publ_section_title
;
 A study of GUPT-2, a water-stable zinc-based metal--organic framework as
 a highly selective and sensitive fluorescent sensor in the detection of
 Al3+ and Fe3+ ions
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4059
_journal_page_last               4068
_journal_paper_doi               10.1039/D1CE00323B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C21 H18 N2 O6 Zn'
_chemical_formula_sum            'C21 H18 N2 O6 Zn'
_chemical_formula_weight         459.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-28 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1026(4)
_cell_length_b                   16.5399(8)
_cell_length_c                   19.7752(7)
_cell_measurement_reflns_used    4115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6580
_cell_measurement_theta_min      3.6050
_cell_volume                     3958.5(3)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_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     22.00  61.00   1.00   25.00    --   18.63 -99.00 120.00   39
  2  ω    -87.00 -61.00   1.00   25.00    --  -18.94 -57.00 150.00   26
  3  ω    -46.00  34.00   1.00   25.00    --  -18.94  77.00   0.00   80
  4  ω    -56.00  54.00   1.00   25.00    --  -18.94  19.00 150.00  110
  5  ω    -88.00   8.00   1.00   25.00    --  -18.94 -77.00-150.00   96
  6  ω    -34.00  -1.00   1.00   25.00    --  -18.94 -57.00-120.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0081815000
_diffrn_orient_matrix_UB_12      -0.0421156000
_diffrn_orient_matrix_UB_13      0.0046218000
_diffrn_orient_matrix_UB_21      0.0052685000
_diffrn_orient_matrix_UB_22      -0.0050282000
_diffrn_orient_matrix_UB_23      -0.0354651000
_diffrn_orient_matrix_UB_31      0.0577920000
_diffrn_orient_matrix_UB_32      0.0064219000
_diffrn_orient_matrix_UB_33      0.0025763000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27503
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         3.367
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78697
_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            'metallic light brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0754P)²+5.7855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2582
_reflns_number_total             4079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00323b2.cif
_cod_data_source_block           GUPT-2
_cod_depositor_comments          'Adding full bibliography for 7242745.cif.'
_cod_database_code               7242745
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C1 H1 O1 N1 Zn1'
_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.
;
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C18-C19
 1.5 with sigma of 0.01
 C15-C14 \\sim C18-C19
 with sigma of 0.02
 C8-C7 \\sim C18-C19
 with sigma of 0.02
 C9-C8 \\sim C18-C19
 with sigma of 0.02
3. Rigid bond restraints
 C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5A, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5A, Zn1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O2 \\sim O5A: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O4) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O4(H4), O3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C11(H11), C13(H13), C17(H17), C21(H21), C4(H4A), C3(H3A),
 C2(H2), C1(H1)
;
_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 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.821
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
Zn1 Zn 0.04681(4) 0.10863(4) 0.63537(3) 0.0476(2) Uani 1 1 d . U . . .
N1 N 0.1948(3) 0.0497(3) 0.62204(18) 0.0481(10) Uani 1 1 d . . . . .
O2 O 0.0119(3) 0.1590(3) 0.54883(18) 0.0658(11) Uani 1 1 d . U . . .
C10 C 0.3036(5) -0.0695(4) 0.6174(3) 0.0674(16) Uani 1 1 d . . . . .
H10 H 0.307070 -0.125440 0.622101 0.081 Uiso 1 1 calc R . . . .
O1 O 0.1535(4) 0.2411(3) 0.5641(2) 0.0800(13) Uani 1 1 d . . . . .
C15 C 0.0634(4) 0.2434(3) 0.4582(2) 0.0502(12) Uani 1 1 d D . . . .
C12 C 0.2875(4) 0.0916(4) 0.6107(3) 0.0600(14) Uani 1 1 d . . . . .
H12 H 0.283243 0.147724 0.609292 0.072 Uiso 1 1 calc R . . . .
C11 C 0.2052(4) -0.0300(4) 0.6261(3) 0.0590(14) Uani 1 1 d . . . . .
H11 H 0.142483 -0.060592 0.635212 0.071 Uiso 1 1 calc R . . . .
C14 C 0.0773(5) 0.2133(4) 0.5287(2) 0.0558(13) Uani 1 1 d D . . . .
C13 C 0.3870(4) 0.0562(4) 0.6012(3) 0.0634(15) Uani 1 1 d . . . . .
H13 H 0.448881 0.088474 0.594290 0.076 Uiso 1 1 calc R . . . .
C9 C 0.3985(4) -0.0258(4) 0.6017(3) 0.0595(14) Uani 1 1 d D . . . .
C8 C 0.5081(4) -0.0661(4) 0.5859(3) 0.0725(17) Uani 1 1 d D . . . .
H8A H 0.499243 -0.099928 0.546242 0.087 Uiso 1 1 calc R . . . .
H8B H 0.562018 -0.024645 0.575159 0.087 Uiso 1 1 calc R . . . .
C7 C 0.5511(5) -0.1163(4) 0.6424(3) 0.0760(19) Uani 1 1 d D . . . .
H7A H 0.499111 -0.159464 0.651942 0.091 Uiso 1 1 calc R . . . .
H7B H 0.557473 -0.083194 0.682731 0.091 Uiso 1 1 calc R . . . .
O6 O -0.0666(6) 0.2978(4) 0.2206(3) 0.135(2) Uani 1 1 d . U . . .
O5A O 0.0839(5) 0.3662(5) 0.2303(3) 0.156(3) Uani 1 1 d . U . . .
C20 C -0.0377(6) 0.2387(4) 0.3535(3) 0.0704(17) Uani 1 1 d . . . . .
O4 O -0.1292(5) 0.2107(3) 0.3183(2) 0.119(2) Uani 1 1 d . U . . .
H4 H -0.130399 0.231261 0.280548 0.178 Uiso 1 1 d R . . . .
C18 C 0.0356(6) 0.2913(4) 0.3237(3) 0.0720(17) Uani 1 1 d D U . . .
C17 C 0.1242(5) 0.3190(4) 0.3610(3) 0.0785(19) Uani 1 1 d . U . . .
H17 H 0.175548 0.352982 0.340676 0.094 Uiso 1 1 calc R . . . .
C21 C -0.0234(5) 0.2151(3) 0.4187(3) 0.0601(14) Uani 1 1 d . . . . .
H21 H -0.073404 0.178805 0.437526 0.072 Uiso 1 1 calc R . . . .
O3 O 0.2248(3) 0.3257(3) 0.4641(3) 0.1036(17) Uani 1 1 d . . . . .
H3 H 0.223631 0.307066 0.502504 0.155 Uiso 1 1 d R . . . .
C16 C 0.1388(4) 0.2968(4) 0.4293(3) 0.0638(15) Uani 1 1 d . . . . .
C19 C 0.0193(7) 0.3181(5) 0.2500(4) 0.090(2) Uani 1 1 d D U . . .
C5 C 0.7564(4) -0.0928(4) 0.6271(3) 0.0573(14) Uani 1 1 d . . . . .
C6 C 0.6658(4) -0.1535(4) 0.6255(4) 0.080(2) Uani 1 1 d . . . . .
H6A H 0.681982 -0.196074 0.657753 0.096 Uiso 1 1 calc R . . . .
H6B H 0.662775 -0.177746 0.580872 0.096 Uiso 1 1 calc R . . . .
C4 C 0.7941(4) -0.0534(4) 0.5715(3) 0.0669(16) Uani 1 1 d . . . . .
H4A H 0.763374 -0.065105 0.529513 0.080 Uiso 1 1 calc R . . . .
C3 C 0.8068(5) -0.0737(4) 0.6864(3) 0.0791(19) Uani 1 1 d . . . . .
H3A H 0.785726 -0.099932 0.726020 0.095 Uiso 1 1 calc R . . . .
C2 C 0.8760(4) 0.0032(4) 0.5758(3) 0.0620(15) Uani 1 1 d . . . . .
H2 H 0.897990 0.029471 0.536489 0.074 Uiso 1 1 calc R . . . .
C1 C 0.8890(5) -0.0157(4) 0.6885(3) 0.0738(18) Uani 1 1 d . . . . .
H1 H 0.920078 -0.002769 0.730099 0.089 Uiso 1 1 calc R . . . .
N2 N 0.9259(3) 0.0226(3) 0.63343(19) 0.0514(11) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 N1 106.19(16) . . ?
O2 Zn1 O5A 142.5(3) . 8_566 ?
O2 Zn1 N2 97.25(17) . 1_455 ?
O5A Zn1 N1 91.4(2) 8_566 . ?
O5A Zn1 N2 109.1(2) 8_566 1_455 ?
N2 Zn1 N1 106.94(18) 1_455 . ?
C12 N1 Zn1 120.4(4) . . ?
C11 N1 Zn1 123.1(3) . . ?
C11 N1 C12 116.5(4) . . ?
C14 O2 Zn1 116.5(3) . . ?
C11 C10 C9 119.8(6) . . ?
C21 C15 C14 119.9(5) . . ?
C21 C15 C16 118.6(5) . . ?
C16 C15 C14 121.4(5) . . ?
N1 C12 C13 123.1(5) . . ?
N1 C11 C10 123.4(5) . . ?
O2 C14 C15 117.5(5) . . ?
O1 C14 O2 123.3(5) . . ?
O1 C14 C15 119.1(5) . . ?
C12 C13 C9 121.4(5) . . ?
C10 C9 C8 122.6(6) . . ?
C13 C9 C10 115.8(5) . . ?
C13 C9 C8 121.7(5) . . ?
C7 C8 C9 113.4(5) . . ?
C8 C7 C6 111.8(5) . . ?
C19 O5A Zn1 107.8(6) . 8_565 ?
C18 C20 O4 120.8(6) . . ?
C21 C20 O4 118.8(6) . . ?
C21 C20 C18 120.4(6) . . ?
C20 C18 C17 118.8(5) . . ?
C20 C18 C19 120.3(7) . . ?
C17 C18 C19 120.8(7) . . ?
C18 C17 C16 121.6(6) . . ?
C20 C21 C15 122.2(6) . . ?
C15 C16 C17 118.4(6) . . ?
O3 C16 C15 121.7(5) . . ?
O3 C16 C17 119.9(6) . . ?
O6 C19 Zn1 79.8(4) . 8_565 ?
O6 C19 C18 118.4(7) . . ?
O5A C19 Zn1 46.4(4) . 8_565 ?
O5A C19 O6 125.6(7) . . ?
O5A C19 C18 115.0(8) . . ?
C18 C19 Zn1 161.4(7) . 8_565 ?
C4 C5 C6 123.6(6) . . ?
C4 C5 C3 116.0(5) . . ?
C3 C5 C6 120.4(6) . . ?
C5 C6 C7 112.7(5) . . ?
C5 C4 C2 121.4(5) . . ?
C5 C3 C1 120.6(5) . . ?
N2 C2 C4 123.3(5) . . ?
N2 C1 C3 123.1(5) . . ?
C2 N2 Zn1 120.7(4) . 1_655 ?
C2 N2 C1 115.6(5) . . ?
C1 N2 Zn1 123.7(4) . 1_655 ?
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
Zn1 N1 2.056(4) . ?
Zn1 O2 1.950(3) . ?
Zn1 O5A 1.973(6) 8_566 ?
Zn1 N2 2.041(4) 1_455 ?
N1 C12 1.338(6) . ?
N1 C11 1.326(7) . ?
O2 C14 1.261(7) . ?
C10 C11 1.369(7) . ?
C10 C9 1.393(8) . ?
O1 C14 1.246(6) . ?
C15 C14 1.490(6) . ?
C15 C21 1.390(7) . ?
C15 C16 1.394(7) . ?
C12 C13 1.352(7) . ?
C13 C9 1.363(8) . ?
C9 C8 1.517(7) . ?
C8 C7 1.487(8) . ?
C7 C6 1.554(8) . ?
O6 C19 1.236(9) . ?
O5A C19 1.182(9) . ?
C20 O4 1.388(7) . ?
C20 C18 1.376(9) . ?
C20 C21 1.358(7) . ?
C18 C17 1.379(9) . ?
C18 C19 1.536(6) . ?
C17 C16 1.409(8) . ?
O3 C16 1.336(7) . ?
C5 C6 1.488(8) . ?
C5 C4 1.358(8) . ?
C5 C3 1.358(8) . ?
C4 C2 1.366(8) . ?
C3 C1 1.383(8) . ?
C2 N2 1.328(6) . ?
C1 N2 1.337(6) . ?
