Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties
Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620012834

data_2108687
_publ_section_title
;
 Seven new metal--organic frameworks assembled from semi-rigid
 polycarboxylate and auxiliary N-donor ligands: syntheses, structures and
 properties
;
_journal_coeditor_code           RM5037SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620012834
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Co4 (C16 H6 O9)2 (C16 H12 N2)4], 2C16 H12 N2'
_chemical_formula_moiety         'C96 H60 Co4 N8 O18, 2(C16 H12 N2)'
_chemical_formula_sum            'C128 H85 Co4 N12 O18'
_chemical_formula_weight         2314.79
_chemical_name_systematic
;Poly[[tetrakis[\m-1,4-bis(pyridin-4-yl)benzene]bis[\m~5~-3-(3,5-dicarboxylatophenoxy)phthalato]tetracobalt(II)] 
bis[1,4-bis(pyridin-4-yl)benzene]]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.255(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.055(9)
_cell_length_b                   23.792(6)
_cell_length_c                   16.540(4)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.54
_cell_measurement_theta_min      2.16
_cell_volume                     12187(6)
_computing_cell_refinement       'SMART (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT2018 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50457
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.079
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_correction_T_min  0.8589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4756
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1447
_refine_ls_number_reflns         21028
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.1060
_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^)+(0.1000P)^2^+95.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.2800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11440
_reflns_number_total             21028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rm5037sup1.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108687
_publcif_datablock.id            {ad27b25f-38ac-40e5-82aa-abc7b9d99d66}
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              86768
_cod_database_fobs_code 2108687