Synthesis of Heterometal Cluster Complexes by the Reaction of Cobaltadichalcogenolato Complexes with Groups 6 and 8 Metal Carbonyls
Murata, Masaki; Habe, Satoru; Araki, Shingo; Namiki, Kosuke; Yamada, Teppei; Nakagawa, Norikiyo; Nankawa, Takuya; Nihei, Masayuki; Mizutani, Jun; Kurihara, Masato; Nishihara, Hiroshi; Inorganic Chemistry 45 (2006) 1108–1116; doi:10.1021/ic0513282

data_4331646
_publ_section_title
;
 Synthesis of Heterometal Cluster Complexes by the Reaction of
 Cobaltadichalcogenolato Complexes with Groups 6 and 8 Metal Carbonyls
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1108
_journal_page_last               1116
_journal_paper_doi               10.1021/ic0513282
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C14 H9 Co Fe O3 S2 '
_chemical_formula_sum            'C14 H9 Co Fe O3 S2'
_chemical_formula_weight         404.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.28(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.922(2)
_cell_length_b                   12.611(1)
_cell_length_c                   10.960(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1509.6(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows ver. 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows ver. 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows ver. 1.06 (MSC, 1997-1999)'
_computing_structure_solution    'SIR92 (Altomare, et. al. 1994)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_number            3814
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.63
_refine_ls_goodness_of_fit_ref   6.86
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                3634
_reflns_number_total             3634
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            ic0513282sup1.cif
_cod_data_source_block           FeCoS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a      '
_cod_original_formula_sum        'C14 H9 Co Fe O3 S2 '
_cod_database_code               4331646