Construction of 3D metal‒organic frameworks bearing heteropolyoxometalate units and multi-azole molecules and exploration of their photocatalytic activities
Gong, Chunhua; Zeng, Xianghua; Xin, Li; Zhang, Junyong; Xie, Jingli; RSC Adv. 7 (2017) 36860–; doi:10.1039/C7RA05210C

data_7228750
_publ_section_title
;
 Construction of 3D metal--organic frameworks bearing
 heteropolyoxometalate units and multi-azole molecules and exploration of
 their photocatalytic activities
;
_journal_issue                   59
_journal_name_full               'RSC Adv.'
_journal_page_first              36860
_journal_paper_doi               10.1039/C7RA05210C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C36 H48 Cu4 N28 O52 Si W12'
_chemical_formula_weight         4193.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-03 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.886(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8478(3)
_cell_length_b                   13.1152(3)
_cell_length_c                   27.6434(6)
_cell_measurement_reflns_used    7275
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.0890
_cell_measurement_theta_min      3.1520
_cell_volume                     3885.65(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ?Xcalibur,Eos,Gemini?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17362
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    18.886
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3788
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.904
_refine_diff_density_min         -4.646
_refine_diff_density_rms         0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         6846
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1092.2223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                6473
_reflns_number_total             6846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra05210c2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7228750