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_7230702
_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         'C50 H84 As2 Cu4 Mo16 N20 O83 V8'
_chemical_formula_sum            'C50 H84 As2 Cu4 Mo16 N20 O83 V8'
_chemical_formula_weight         4639.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                89.302(6)
_cell_angle_beta                 79.585(6)
_cell_angle_gamma                75.901(5)
_cell_formula_units_Z            1
_cell_length_a                   10.733(4)
_cell_length_b                   13.361(4)
_cell_length_c                   21.952(7)
_cell_measurement_reflns_used    10394
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      0.94
_cell_volume                     3001.2(17)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16278
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    3.548
_exptl_absorpt_correction_T_max  0.5473
_exptl_absorpt_correction_T_min  0.4631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2226
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.341
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       0.00008(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         10394
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0759
_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^)+(0.0940P)^2^+46.9276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                7095
_reflns_number_total             10394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00550h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7230701--7230703.cif.'
_cod_original_cell_volume        3001.1(17)
_cod_database_code               7230702