Effective photocatalytic and bifunctional electrocatalytic materials based on Keggin arsenomolybdates and different transition metal capped assemblies
Li, Feng-rui; Lv, Jing-hua; Yu, Kai; Zhang, Mao-lin; Wang, Kun-peng; Meng, Fan-xue; Zhou, Bai-bin; CrystEngComm 20 (2018) 3522–; doi:10.1039/C8CE00550H

data_7230701
_publ_section_title
;
 Effective photocatalytic and bifunctional electrocatalytic materials
 based on Keggin arsenomolybdates and different transition metal capped
 assemblies
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3522
_journal_paper_doi               10.1039/C8CE00550H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C20 H32 As Co2 Mo8 N8 O40 V4'
_chemical_formula_sum            'C20 H32 As Co2 Mo8 N8 O40 V4'
_chemical_formula_weight         2187.61
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-09 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.632(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3495(11)
_cell_length_b                   21.893(2)
_cell_length_c                   19.7759(18)
_cell_measurement_reflns_used    4577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      1.86
_cell_volume                     5196.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15907
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.906
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4108
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.528
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+81.2788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                3897
_reflns_number_total             4577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00550h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7230701--7230703.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7230701