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_7705449
_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         'C35 H48 N14 Ni2 O15 V4'
_chemical_formula_sum            'C35 H48 N14 Ni2 O15 V4'
_chemical_formula_weight         1226.05
_space_group_crystal_system      triclinic
_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                68.329(2)
_cell_angle_beta                 66.587(2)
_cell_angle_gamma                73.633(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6684(17)
_cell_length_b                   15.0479(19)
_cell_length_c                   15.759(2)
_cell_measurement_reflns_used    5143
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.37
_cell_volume                     2529.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15247
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.472
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0897P)^2^+1.1949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7551
_reflns_number_total             9396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03015e2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7705447--7705449.cif.'
_cod_database_code               7705449
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              49808