A Novel Octanuclear Vanadium(V) Oxide Cluster Complex Having an Unprecedented Neutral V8O20 Core Functionalized with 4,4'-Di-tert-butyl-2,2'-bipyridine.
Kodama, Shintaro; Taya, Nobuto; Ishii, Youichi; Inorganic chemistry 53 (2014) 2754–2756; doi:10.1021/ic4031393

data_4337675
_publ_section_title
;
 A Novel Octanuclear Vanadium(V) Oxide Cluster Complex Having an
 Unprecedented Neutral V8O20 Core Functionalized with
 4,4'-Di-tert-butyl-2,2'-bipyridine.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2754
_journal_page_last               2756
_journal_paper_doi               10.1021/ic4031393
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C76 H104 Cl8 N8 O20 V8'
_chemical_formula_sum            'C76 H104 Cl8 N8 O20 V8'
_chemical_formula_weight         2140.86
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   21.6694(5)
_cell_length_b                   21.6694(5)
_cell_length_c                   23.9946(7)
_cell_measurement_reflns_used    13249
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.15
_cell_volume                     11267.0(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_max       28
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_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4384.00
_exptl_crystal_size_max          0.491
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.291
_platon_squeeze_details
;
;
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6450
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_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0581P)^2^+19.1917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                5846
_reflns_number_total             6450
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic4031393_si_002.cif
_cod_data_source_block           compound_1
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_cod_database_code               4337675