Zn(II) metal-organic architectures from ether-bridged tetracarboxylate linkers: assembly, structural variety and catalytic features
Gu, Wen-Jun; Gu, Jinzhong; Kirillova, Marina; Kirillov, Alexander; CrystEngComm  (2022) –; doi:10.1039/D2CE00722C

data_7245102
_publ_section_title
;
 Zn(II) metal-organic architectures from ether-bridged tetracarboxylate
 linkers: assembly, structural variety and catalytic features
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00722C
_journal_year                    2022
_chemical_formula_sum            'C52 H38 N4 O21 Zn2'
_chemical_formula_weight         1185.60
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-01 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.123(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2368(6)
_cell_length_b                   21.9026(9)
_cell_length_c                   14.2576(6)
_cell_measurement_reflns_used    25826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.191
_cell_measurement_theta_min      3.388
_cell_volume                     5070.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25826
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.191
_diffrn_reflns_theta_min         3.388
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.735
_exptl_transmission_factor_min   0.715
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         9460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0485P)^2^+1.6696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4970
_reflns_number_total             9460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00722c1.cif
_cod_data_source_block           475-9Zn2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245102
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.749
_shelx_res_checksum              47331
_shelx_hkl_checksum              50020