(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_7246516
_publ_section_title
;
 (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         'C51 H43 Gd2 N O16, C3 H7 N O, [+ solvents]'
_chemical_formula_sum            'C54 H50 Gd2 N2 O17'
_chemical_formula_weight         1313.46
_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             2023-02-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 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                83.161(4)
_cell_angle_beta                 79.170(4)
_cell_angle_gamma                84.514(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7244(6)
_cell_length_b                   13.8269(8)
_cell_length_c                   22.6816(14)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      66.73
_cell_measurement_theta_min      3.97
_cell_volume                     2965.7(3)
_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)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48013
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.746
_diffrn_reflns_theta_max         66.746
_diffrn_reflns_theta_min         3.228
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.863
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1540 before and 0.1129 after correction.
The Ratio of minimum to maximum transmission is 0.5279.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         10369
_refine_ls_number_restraints     562
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0554
_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/[\s^2^(Fo^2^)+(0.0955P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8066
_reflns_number_total             10369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00138e2.cif
_cod_data_source_block           lrh_365_r16_3d
_cod_depositor_comments
'Adding full bibliography for 7246512--7246521.cif.'
_cod_database_code               7246516
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.755
_shelx_estimated_absorpt_t_min   0.588
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
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 Rotating group:
 O3(H3A,H3B), O2(H2A,H2B), O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C22(H22), C14(H14), C30(H30), C5(H5), C28(H28), C13(H13), C8(H8),
 C11(H11), C9(H9), C45(H45), C49(H49), C12(H12), C4(H4), C46(H46), C21(H21),
 C36(H36), C6(H6), C41(H41), C37(H37), C44(H44), C43(H43), C20(H20), C27(H27),
 C40(H40), C3(H3), C29(H29), C38(H38), C53(H53), C24(H24), C35(H35), C25(H25)
3.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C50(H50A,H50B,H50C), C52(H52A,H52B,
 H52C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 136 electrons were 
found in a volume of 540\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
[+ solvents] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              12208
_shelx_hkl_checksum              26418
_shelx_fab_checksum              2661
_olex2_submission_special_instructions 'No special instructions were received'