Synthesis, crystal structure and photocatalytic properties of a three-dimensional copper(II) metal–organic framework based on 1,3,5-tris(2-methylimidazol-1-yl)benzene
Chen, Hui-Ru; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622001322

data_2022541
_publ_section_title
;
 Synthesis, crystal structure and photocatalytic properties of a
 three-dimensional copper(II) metal--organic framework based on
 1,3,5-tris(2-methylimidazol-1-yl)benzene
;
_journal_coeditor_code           OV3157
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622001322
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Cu3 (C9 H3 O6)2 (C18 H18 N6)2]'
_chemical_formula_moiety         'C54 H42 Cu3 N12 O12'
_chemical_formula_sum            'C54 H42 Cu3 N12 O12'
_chemical_formula_weight         1241.61
_chemical_name_systematic
'Poly[[bis(\m~3~-benzene-1,3,5-tricarboxylato)bis[\m~3~-1,3,5-tris(2-methylimidazol-1-yl)benzene]tricopper(II)] hexahydrate]'
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.27(2)
_cell_length_b                   22.27(2)
_cell_length_c                   22.27(2)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      3.19
_cell_volume                     11045(17)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48754
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.985
_diffrn_reflns_theta_min         3.169
_diffrn_source                   'fine-focus sealed-tube'
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0012P)^2^+67.6580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                1426
_reflns_number_total             1814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3157sup1.cif
_cod_data_source_block           global
_cod_original_cell_volume        1105E1(3)
_cod_database_code               2022541
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.802
_shelx_hkl_checksum              72413
_shelx_res_checksum              21762
_shelx_fab_checksum              77125