(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_7246519
_publ_section_title
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 (Z)-4,4&#x2032;-Stilbene dicarboxylic acid, the overlooked metal--organic
 framework linker
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_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 Ho2 O20, 5(C3 H7 N O)'
_chemical_formula_sum            'C79 H85 Ho2 N5 O25'
_chemical_formula_weight         1834.37
_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             2021-06-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-13 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                91.143(3)
_cell_angle_beta                 94.270(3)
_cell_angle_gamma                93.785(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6157(9)
_cell_length_b                   11.6530(11)
_cell_length_c                   34.944(3)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      66.58
_cell_measurement_theta_min      2.54
_cell_volume                     3894.9(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      150.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0540
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            54631
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.887
_diffrn_reflns_theta_max         66.887
_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    4.366
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1328 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.7560.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.857
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         13589
_refine_ls_number_restraints     801
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+7.7673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12287
_reflns_number_total             13589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00138e2.cif
_cod_data_source_block           jas_365_r19
_cod_depositor_comments
'Adding full bibliography for 7246512--7246521.cif.'
_cod_database_code               7246519
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.880
_shelx_estimated_absorpt_t_min   0.601
_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) groups, All O(H,H) groups
2. Restrained distances
 Ho1-H8A \\sim Ho1-H8B
 with sigma of 0.02
3. 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
4.a Free rotating group:
 O8(H8A,H8B)
4.b Rotating group:
 O9(H9A,H9B), O7(H7A,H7B), O6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C4B(H4B), C3C(H3C), C3D(H3D), C4A(H4A), C3B(H3B), C4C(H4C), C4D(H4D),
 C3A(H3A), C6B(H6BA), C5C(H5C), C5D(H5D), C6A(H6AA), C5B(H5B), C6C(H6C),
 C6D(H6D), C5A(H5A), C8B(H8BA), C8C(H8C), C8D(H8D), C8A(H8AA), C9B(H9BA),
 C9C(H9C), C9D(H9D), C9A(H9AA), C11B(H11B), C12C(H12C), C12D(H12D), C11A(H11A),
 C12B(H12B), C11C(H11C), C11D(H11D), C12A(H12A), C13B(H13B), C14C(H14C),
 C13D(H13A), C13A(H13E), C14B(H14B), C13C(H13F), C14D(H14D), C14A(H14A),
 C29(H29), C26(H26), C23(H23), C20(H20), C17(H17)
4.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
4.e Idealised tetrahedral OH refined as rotating group:
 O13C(H13C), O13D(H13D)
;
_olex2_submission_special_instructions 'No special instructions were received'