Targeted Synthesis of Heterobimetallic Compounds Containing a Discrete Vanadium(V)-μ-Oxygen-Iron(III) Core
Kisholoy Bhattacharya; Manoranjan Maity; Dhrubajyoti Mondal; Akira Endo; Muktimoy Chaudhury; Inorganic Chemistry 51 (2012) 7454–7456; doi:10.1021/ic301054r

data_4329775
_publ_section_title
;
 Targeted Synthesis of Heterobimetallic Compounds Containing a Discrete
 Vanadium(V)-\m-Oxygen-Iron(III) Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7454
_journal_page_last               7456
_journal_paper_doi               10.1021/ic301054r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C31 H26 Br Fe N4 O8 S2 V'
_chemical_formula_weight         833.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.422(5)
_cell_angle_beta                 83.220(5)
_cell_angle_gamma                85.278(5)
_cell_formula_units_Z            2
_cell_length_a                   11.3369(13)
_cell_length_b                   12.1887(14)
_cell_length_c                   12.9124(15)
_cell_measurement_temperature    150(2)
_cell_volume                     1667.6(3)
_computing_cell_refinement       'BRUKER APEX-II'
_computing_data_collection       'BRUKER APEX-II'
_computing_data_reduction        'BRUKER APEX-II'
_computing_molecular_graphics    'Mercury 2.2, Platon-97'
_computing_publication_material  'Mercury 2.2, Platon-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12975
_diffrn_reflns_theta_full        20.93
_diffrn_reflns_theta_max         20.93
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  0.8179
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.379
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                2282
_reflns_number_total             3539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301054r_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4329775