A new Zn(ii)-based 3D metal‒organic framework with uncommon sev topology and its photocatalytic properties for the degradation of organic dyes
Pan, Ying; Ding, Qiongjie; Xu, Hongjia; Shi, Chunyue; Singh, Amita; Kumar, Abhinav; Liu, Jianqiang; CrystEngComm 21 (2019) 4578–; doi:10.1039/C9CE00759H

data_7234942
_publ_section_title
;
 A new Zn(ii)-based 3D metal--organic framework with uncommon sev topology
 and its photocatalytic properties for the degradation of organic dyes
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4578
_journal_paper_doi               10.1039/C9CE00759H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C22.86 H14.62 N0.6 O8.12 Zn2'
_chemical_formula_weight         558.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-02-19 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   41.3632(11)
_cell_length_b                   18.7393(4)
_cell_length_c                   17.7052(4)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.122
_cell_measurement_theta_min      2.106
_cell_volume                     13723.6(6)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63243
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.569
_diffrn_reflns_theta_min         1.864
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       block
_exptl_crystal_F_000             4495
_exptl_transmission_factor_max   0.357
_exptl_transmission_factor_min   0.026
_refine_diff_density_max         0.678
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(2)
_refine_ls_extinction_coef       0.00029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         16819
_refine_ls_number_restraints     1970
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+65.4349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                13729
_reflns_number_total             16819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00759h2.cif
_cod_data_source_block           Zn
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_original_formula_sum        'C22.86 H14.62 N0.60 O8.12 Zn2'
_cod_database_code               7234942
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              43305
_shelx_fab_checksum              48029