Inorganic-organic hybrid polyoxovanadates based on [V<sub>4</sub>O<sub>12</sub>]<sup>4-</sup> or [VO<sub>3</sub>]<sub>2</sub><sup>2-</sup> clusters: controllable synthesis, crystal structures and catalytic properties in selective oxidation of sulfides.
Li, Jikun; Wei, Chuanping; Guo, Daigaojie; Wang, Congcong; Han, Yinfeng; He, Guofang; Zhang, Jianping; Huang, Xianqiang; Hu, Changwen; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14148–14157; doi:10.1039/d0dt03015e

data_7705447
_publ_section_title
;
 Inorganic-organic hybrid polyoxovanadates based on
 [V<sub>4</sub>O<sub>12</sub>]<sup>4-</sup> or
 [VO<sub>3</sub>]<sub>2</sub><sup>2-</sup> clusters: controllable
 synthesis, crystal structures and catalytic properties in selective
 oxidation of sulfides.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14148
_journal_page_last               14157
_journal_paper_doi               10.1039/d0dt03015e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C40 H50 Cu2 N16 O13 V4'
_chemical_formula_sum            'C40 H50 Cu2 N16 O13 V4'
_chemical_formula_weight         1293.80
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-06 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                84.690(3)
_cell_angle_beta                 76.443(3)
_cell_angle_gamma                74.492(3)
_cell_formula_units_Z            2
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_cell_length_b                   15.577(3)
_cell_length_c                   17.012(3)
_cell_measurement_reflns_used    4227
_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      2.19
_cell_volume                     2682.1(8)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         1.357
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.103
_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_reflns         9971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+3.7917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7258
_reflns_number_total             9971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03015e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7705447--7705449.cif.'
_cod_database_code               7705447
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.771
_shelx_estimated_absorpt_t_max   0.851
_shelx_res_checksum              32881