Sulfur-centred polyoxoniobate-based 3D organic-inorganic hybrid compound and its magnetic behavior.
Hu, Ju-Fang; Han, Tian; Chi, Ying-Nan; Lin, Zheng-Guo; Xu, Yan-Qing; Yang, Song; Wei, Ding; Zheng, Yan-Zhen; Hu, Chang-Wen; Chemical communications (Cambridge, England) 52 (2016) 10846–10849; doi:10.1039/c6cc03915d

data_7124694
_publ_section_title
;
 Sulfur-centred polyoxoniobate-based 3D organic-inorganic hybrid compound
 and its magnetic behavior.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10846
_journal_page_last               10849
_journal_paper_doi               10.1039/c6cc03915d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C64 H256 Co16 N64 Nb32 O205 S4 V39'
_chemical_formula_weight         11234.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-06-30 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   23.9036(8)
_cell_length_b                   21.2261(6)
_cell_length_c                   18.0968(4)
_cell_measurement_reflns_used    8555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5152
_cell_measurement_theta_min      2.9476
_cell_volume                     9182.0(5)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38655
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.407
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91272
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_description       block
_exptl_crystal_F_000             5433
_refine_diff_density_max         3.948
_refine_diff_density_min         -8.642
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8325
_refine_ls_number_restraints     1668
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1708P)^2^+249.1162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2783
_refine_ls_wR_factor_ref         0.3177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5520
_reflns_number_total             8325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc03915d2.cif
_cod_data_source_block           1
_cod_database_code               7124694
_shelxl_version_number           2014/6
_shelx_res_checksum              84711