(Z)-4,4′-Stilbene dicarboxylic acid, the overlooked metal–organic framework linker
Hunter, Lucy R.; Karlsson, Joshua K. G.; Sellars, Jonathan D.; Probert, Michael R.; CrystEngComm 25 (2023) 2353–2358; doi:10.1039/D3CE00138E

data_7246514
_publ_section_title
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 (Z)-4,4&#x2032;-Stilbene dicarboxylic acid, the overlooked metal--organic
 framework linker
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2353
_journal_page_last               2358
_journal_paper_doi               10.1039/D3CE00138E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C64 H50 Gd2 O20, 4(C3 H7 N O)'
_chemical_formula_sum            'C76 H78 Gd2 N4 O24'
_chemical_formula_weight         1745.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-02-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-10 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.941(3)
_cell_angle_beta                 94.270(3)
_cell_angle_gamma                93.617(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6431(7)
_cell_length_b                   11.6865(9)
_cell_length_c                   34.943(3)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.93
_cell_measurement_theta_min      3.79
_cell_volume                     3918.2(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            50879
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.453
_diffrn_reflns_theta_min         2.537
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.478
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1499 before and 0.0957 after correction.
The Ratio of minimum to maximum transmission is 0.4768.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         15046
_refine_ls_number_restraints     777
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0509
_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/[\s^2^(Fo^2^)+(0.0686P)^2^+7.0918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12875
_reflns_number_total             15046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00138e2.cif
_cod_data_source_block           mof3_gd
_cod_depositor_comments
'Adding full bibliography for 7246512--7246521.cif.'
_cod_database_code               7246514
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.598
_shelx_estimated_absorpt_t_min   0.034
_olex2_refinement_description
;
1. Restrained distances
 Gd1-H7A \\sim Gd1-H7B
 with sigma of 0.02
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 O7(H7A,H7B)
3.b Rotating group:
 O6(H6A,H6B), O9(H9A,H9B), O10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C3C(H3C), C3D(H3D), C4A(H4A), C4B(H4B), C4C(H4C),
 C4D(H4D), C5A(H5A), C5B(H5B), C5C(H5C), C5D(H5D), C6A(H6AA), C6B(H6BA),
 C6C(H6C), C6D(H6D), C8A(H8A), C8B(H8B), C8C(H8C), C8D(H8D), C9A(H9AA),
 C9B(H9BA), C9C(H9C), C9D(H9D), C11A(H11A), C11B(H11B), C11C(H11C), C11D(H11D),
 C12A(H12A), C12B(H12B), C12C(H12C), C12D(H12D), C13A(H13C), C13B(H13D),
 C13C(H13E), C13D(H13F), C14A(H14A), C14B(H14B), C14C(H14C), C14D(H14D),
 C17(H17), C20(H20), C23(H23), C26(H26)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
3.e Idealised tetrahedral OH refined as rotating group:
 O13A(H13A), O13B(H13B)
;
_shelx_res_checksum              81673
_shelx_hkl_checksum              9947
_shelx_fab_checksum              73823
_olex2_submission_special_instructions 'No special instructions were received'