Two Cu(i) coordination polymers based on a new benzimidazolyl-tetrazolyl heterotopic ligand for visible-light-driven photocatalytic dye degradation
Tang, Ping; Xie, Xue-Xian; Huang, Zi-Yuan; Kuang, Zhi-Yang; Cai, Song-Liang; Zhang, Wei-Guang; Zheng, Sheng-Run; CrystEngComm 25 (2023) 417–424; doi:10.1039/D2CE01497A

data_7245960
_publ_section_title
;
 Two Cu(i) coordination polymers based on a new benzimidazolyl-tetrazolyl
 heterotopic ligand for visible-light-driven photocatalytic dye
 degradation
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              417
_journal_page_last               424
_journal_paper_doi               10.1039/D2CE01497A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C24 H20 Cu N9 O'
_chemical_formula_weight         514.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-10-30 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.397(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6532(5)
_cell_length_b                   16.4768(8)
_cell_length_c                   13.9291(7)
_cell_measurement_reflns_used    3211
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3122
_cell_measurement_theta_min      2.8130
_cell_volume                     2388.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37660
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.669
_diffrn_reflns_theta_min         2.995
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   0.851
_exptl_transmission_factor_min   0.811
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.005
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3367
_reflns_number_total             5534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01497a2.cif
_cod_data_source_block           CP2
_cod_depositor_comments
'Adding full bibliography for 7245959--7245960.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245960
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              66630
_shelx_hkl_checksum              56095