An unprecedented antimonato-polyoxovanadate (SbPOVs) based on both α-[V14Sb8O42]4- and β-[V14Sb8O42]4- isomers
Cui, Xiaobing; guo, haiyang; Zhang, Xiao; xiao, lina; Dalton Trans.  (2017) –; doi:10.1039/C7DT01229B

data_7043279
_publ_section_title
;
 An unprecedented antimonato-polyoxovanadate (SbPOVs) based on both
 \a-[V14Sb8O42]4- and \b-[V14Sb8O42]4- isomers
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01229B
_journal_year                    2017
_chemical_formula_sum            'C69.6 H60.5 Co2 N12 O48.25 Sb8 V14'
_chemical_formula_weight         3642.02
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-24 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   19.81131(15)
_cell_length_b                   19.81131(15)
_cell_length_c                   56.5195(5)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1180
_cell_measurement_theta_min      3.3930
_cell_volume                     22183.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -70
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.097
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_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56889
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
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_exptl_crystal_description       diamond
_exptl_crystal_F_000             13857
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_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.187
_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         12639
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+295.3080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                9324
_reflns_number_total             12639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01229b2.cif
_cod_data_source_block           shelx_1
_cod_original_cell_volume        22183.2(4)
_cod_original_formula_sum        'C69.60 H60.50 Co2 N12 O48.25 Sb8 V14'
_cod_database_code               7043279
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