Synthesis of an Se-Bridged Triiron Acyl Cluster Complex and the Fischer-Type Carbene Complex Derived from It: Isolation of Rotational Isomers
Minghuey Shieh; Horng-Sun Chen; Hsin-Hung Chi; Chuen-Her Ueng; Inorganic Chemistry 39 (2000) 5561–5564; doi:10.1021/ic000301+

data_4327624
_publ_section_title
;
 Synthesis of an Se-Bridged Triiron Acyl Cluster Complex and the
 Fischer-Type Carbene Complex Derived from It: Isolation of Rotational
 Isomers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5561
_journal_page_last               5564
_journal_paper_doi               10.1021/ic000301+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C14 H6 Fe3 O10 Se '
_chemical_formula_sum            'C14 H6 Fe3 O10 Se'
_chemical_formula_weight         580.69
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.91(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.552(3)
_cell_length_b                   16.221(2)
_cell_length_c                   12.574(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.26
_cell_measurement_theta_min      11.49
_cell_volume                     1882.7(8)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3474
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.26
_exptl_absorpt_correction_T_max  0.4028
_exptl_absorpt_correction_T_min  0.3304
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_F_000             1132.85
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       1484(100)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.53
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2148
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.022
_refine_ls_wR_factor_obs         0.020
_reflns_number_observed          2148
_reflns_number_total             3314
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic0003012B_2.cif
_cod_data_source_block           ?
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1882.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H6 Fe3 O10 Se '
_cod_database_code               4327624