New types of open-framework vanadium borophosphates with photocatalytic properties.
Wang, Yiyao; Liu, Xing; Zhou, Jian; Zou, Hua-Hong; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11778–11786; doi:10.1039/d4dt01330a

data_7716397
_publ_section_title
;
 New types of open-framework vanadium borophosphates with photocatalytic
 properties.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11778
_journal_page_last               11786
_journal_paper_doi               10.1039/d4dt01330a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C12 H108 B6 Cd2 N6 O104 P12 V12'
_chemical_formula_weight         3273.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-03-30 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.772(3)
_cell_angle_gamma                90
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_cell_length_c                   17.0570(15)
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_cell_volume                     5426.0(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.542
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_description       block
_exptl_crystal_F_000             3164
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   0.856
_exptl_transmission_factor_min   0.841
_refine_diff_density_max         2.214
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0741
_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^)+(0.0964P)^2^+82.4215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8085
_reflns_number_total             9556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01330a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7716397--7716399.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H108 O104 N6 V12 B6 P12 Cd2'
_cod_database_code               7716397
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.863
_shelx_res_checksum              54465
_shelx_hkl_checksum              27656