A silicotungstate-based copper‒viologen hybrid photocatalytic compound for efficient degradation of organic dyes under visible light
Sun, Xiaojuan; Zhang, Jie; Yuan, Xianzhi; Fu, Zhiyong; CrystEngComm 21 (2019) 5563–; doi:10.1039/C9CE01075K

data_7233454
_publ_section_title
;
 A silicotungstate-based copper--viologen hybrid photocatalytic compound
 for efficient degradation of organic dyes under visible light
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5563
_journal_paper_doi               10.1039/C9CE01075K
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C30 H24 Cu2 N6 O40 Si W12'
_chemical_formula_weight         3469.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-26 deposited with the CCDC.    2019-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                95.65(3)
_cell_angle_beta                 114.28(3)
_cell_angle_gamma                111.22(3)
_cell_formula_units_Z            1
_cell_length_a                   11.710(2)
_cell_length_b                   11.890(2)
_cell_length_c                   12.710(3)
_cell_measurement_reflns_used    7598
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.02
_cell_volume                     1438.7(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1469
_diffrn_reflns_av_unetI/netI     0.2155
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10810
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         3.020
_exptl_absorpt_coefficient_mu    24.721
_exptl_crystal_colour            dark-orange
_exptl_crystal_density_diffrn    4.005
_exptl_crystal_description       block
_exptl_crystal_F_000             1526
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.836
_refine_diff_density_min         -5.026
_refine_diff_density_rms         0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1208P)^2^+3.1141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3733
_reflns_number_total             4885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01075k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7233454.cif.'
_cod_original_cell_volume        1438.7(6)
_cod_database_code               7233454
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14142