Crystal structure of hexacarbonyl-bis(μ~2~-4-chlorophenylthiolato- S,S)-diiron(I) diethyl ether hemisolvate, Fe~2~(CO)~6~(ClC~6~H~4~S) ~2~ · ½(C~2~H~5~)~2~O
C.-B. Ma; C.-N. Chen; Q.-T. Liu; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 361–362; doi:

data_8101784
_publ_section_title
;
Crystal structure of hexacarbonyl-bis(\m~2~-4-chlorophenylthiolato-
S,S)-diiron(I) diethyl ether hemisolvate, Fe~2~(CO)~6~(ClC~6~H~4~S)
~2~ &#x00B7; &#x00BD;(C~2~H~5~)~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              361
_journal_page_last               362
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C20 H13 Cl2 Fe2 O6.5 S2'
_chemical_formula_weight         604.02
_chemical_name_systematic
;
hexacarbonyl-bis(\m~2~-4-chlorophenylthiolato-S,S)diiron(I) diethyl ether 
hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.4439(8)
_cell_length_b                   11.0999(5)
_cell_length_c                   25.1830(10)
_cell_measurement_reflns_used    4295
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.15
_cell_volume                     5116.8(4)
_computing_cell_refinement       'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       'SHELXS-97 (Sheldrick, 1997)'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8300
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4476
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0867P)^2^+15.0861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                3443
_reflns_number_total             4476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1538.cff
_cod_data_source_block           m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum        'C20 H13 Cl2 Fe2 O6.50 S2'
_cod_database_code               8101784
_refine_ls_r_factor_ref          0.0771