[Fe~2~(CO)~4~(PMe~3~)~4~(μ-H)(μ-SiCl~2~)][Fe(CO)~4~(SiCl~3~)]
Simons, R. S.; Tessier, C. A.; Acta Crystallographica Section C 52 (1996) 840–842; doi:10.1107/S0108270195013825

data_2004721
_publ_section_title
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 [Fe~2~(CO)~4~(PMe~3~)~4~(\m-H)(\m-SiCl~2~)][Fe(CO)~4~(SiCl~3~)]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              840
_journal_page_last               842
_journal_paper_doi               10.1107/S0108270195013825
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Fe2 H (Si Cl2) (C O)4 (C3 H9 P)4] [Fe (Si Cl3) (C O)4]'
_chemical_formula_sum            'C20 H37 Cl5 Fe3 O8 P4 Si2'
_chemical_formula_weight         930.4
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.411(2)
_cell_length_b                   14.454(3)
_cell_length_c                   15.800(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    119
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1920.3(7)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4299
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.86
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2415
_exptl_absorpt_correction_type
'semi-empirical via \y scans (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.03
_refine_ls_hydrogen_treatment
'H atoms refined with riding model, fixed U~iso~'
_refine_ls_number_parameters     380
_refine_ls_number_reflns         2972
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0432
_reflns_number_observed          2972
_reflns_number_total             3524
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            fg1051.cif
_cod_data_source_block           fg1051a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0008F^2^]' 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) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004721