Ferrocenium Tetrachloroantimonate
Yamin, B. M.; Fun, H.-K.; Sivakumar, K.; Yip, B.-C.; Shawkataly, O. B.; Acta Crystallographica Section C 52 (1996) 600–602; doi:10.1107/S0108270195010948

data_2004567
_publ_section_title
;
 Ferrocenium Tetrachloroantimonate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              600
_journal_page_last               602
_journal_paper_doi               10.1107/S0108270195010948
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe (C5 H5)2] [Sb Cl4]'
_chemical_formula_moiety         'C10 H10 Fe,Sb Cl4'
_chemical_formula_sum            'C10 H10 Cl4 Fe Sb'
_chemical_formula_weight         449.58
_chemical_name_systematic
;
Ferrocinium tetrachloroantimonate.
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7330(10)
_cell_length_b                   17.017(2)
_cell_length_c                   7.68300(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1391.3(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material
'SHELXL93. Geometric calculations: PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4120
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   'empirical (XSCANS; Siemens, 1994)'
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       Needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.720
_refine_ls_extinction_coef       0.0060(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_obs          0.0248
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0239P)^2^ + 2.3752P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0624
_refine_ls_wR_factor_obs         0.0618
_reflns_number_observed          3046
_reflns_number_total             3175
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            as1201.cif
_cod_data_source_block           bmy16
_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 1527 2010-12-29 10:47:43Z saulius 

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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (25
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1391.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004567