Synthesis of V/Fe/S Clusters Using Vanadium(III) Thiolate Complexes Bearing a Phenoxide-Based Tridentate Ligand.
Taniyama, Nobuhiro; Ohki, Yasuhiro; Tatsumi, Kazuyuki; Inorganic chemistry 53 (2014) 5438–5446; doi:10.1021/ic4030603

data_4338451
_publ_section_title
;
 Synthesis of V/Fe/S Clusters Using Vanadium(III) Thiolate Complexes
 Bearing a Phenoxide-Based Tridentate Ligand.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5438
_journal_page_last               5446
_journal_paper_doi               10.1021/ic4030603
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C51 H72 N O2 P S V'
_chemical_formula_sum            'C51 H72 N O2 P S V'
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 103.666(3)
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_cell_length_a                   12.868(3)
_cell_length_b                   13.695(3)
_cell_length_c                   14.623(3)
_cell_measurement_reflns_used    6531
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.78
_cell_volume                     2479.0(9)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0721
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
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_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
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_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11253
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0801P)^2^+1.0579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                8451
_reflns_number_total             11253
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic4030603_si_002.cif
_cod_data_source_block           (OPO)V(STip)(HNMe2)
_cod_depositor_comments
'Adding full bibliography for 4338450--4338455.cif.'
_cod_original_cell_volume        2478.9(8)
_cod_database_code               4338451