A Keggin-type polyoxomolybdate-based crystalline material formed by hydrothermal transformation: photo/electro-catalytic properties and mechanism study
Wang, Peisen; Chishti, Aadil Nabi; Chen, Peng; Lv, Zengxiang; Tan, Yaya; Zhang, Hanzhi; Zha, Junjie; Ma, Zhiyuan; Ni, Lubin; Zhang, Lu-nan; Wei, Yongge; CrystEngComm  (2022) –; doi:10.1039/D2CE01301K

data_7245780
_publ_section_title
;
 A Keggin-type polyoxomolybdate-based crystalline material formed by
 hydrothermal transformation: photo/electro-catalytic properties and
 mechanism study
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01301K
_journal_year                    2022
_chemical_formula_sum            'C60 Cu6 Mn0 Mo18 N12 O67 Si'
_chemical_formula_weight         4096.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-09-05 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.972(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9435(8)
_cell_length_b                   20.0147(12)
_cell_length_c                   17.2063(11)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.506
_cell_measurement_theta_min      2.5507
_cell_volume                     4790.3(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44626
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.563
_exptl_absorpt_coefficient_mu    3.695
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.996
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+125.3760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9192
_reflns_number_total             10471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01301k2.cif
_cod_data_source_block           CP2019062906_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245780
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              24854