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_7245106
_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            'C36 H22 N4 O9 Zn2'
_chemical_formula_weight         785.31
_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   geom
_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                63.377(5)
_cell_angle_beta                 85.794(5)
_cell_angle_gamma                78.292(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8238(7)
_cell_length_b                   12.9013(7)
_cell_length_c                   13.2592(7)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.993
_cell_measurement_theta_min      3.730
_cell_volume                     1620.45(18)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9712
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        64.993
_diffrn_reflns_theta_max         64.993
_diffrn_reflns_theta_min         3.730
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.608
_exptl_transmission_factor_min   0.607
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0472P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4006
_reflns_number_total             5312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00722c1.cif
_cod_data_source_block           471-9Zn
_cod_original_cell_volume        1620.46(18)
_cod_database_code               7245106
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.635
_shelx_res_checksum              55486
_shelx_hkl_checksum              14982