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_4327623
_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         'C21 H23 Fe3 N O10 Se '
_chemical_formula_sum            'C21 H23 Fe3 N O10 Se'
_chemical_formula_weight         695.91
_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'
_cell_angle_alpha                105.17(2)
_cell_angle_beta                 101.96(2)
_cell_angle_gamma                109.87(2)
_cell_formula_units_Z            2
_cell_length_a                   9.550(3)
_cell_length_b                   12.350(3)
_cell_length_c                   13.411(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.94
_cell_measurement_theta_min      11.43
_cell_volume                     1357.1(7)
_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  0.017
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4994
_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    2.97
_exptl_absorpt_correction_T_max  0.5234
_exptl_absorpt_correction_T_min  0.3300
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_F_000             698.48
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       761(116)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.31
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3197
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_obs          0.038
_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         0.033
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          3197
_reflns_number_total             4771
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic0003012B_1.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        1357.1(6)
_cod_original_formula_sum        'C21 H23 Fe3 N O10 Se '
_cod_database_code               4327623