Bis[1,1'-bis(diphenylphosphino)ferrocenium] hexadecachlorotetraantimony(III) ethanol solvate
Razak, Ibrahim Abdul; Usman, Anwar; Fun, Hoong-Kun; Yamin, Bohari M.; Kasim, Nor Azilah; Acta Crystallographica Section C 58 (2002) m162–m164; doi:10.1107/S0108270101021370

data_2012586
_publ_section_title
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 Bis[1,1'-bis(diphenylphosphino)ferrocenium]
 hexadecachlorotetraantimony(III) ethanol solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m162
_journal_page_last               m164
_journal_paper_doi               10.1107/S0108270101021370
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '2[Fe (C17 H14 P)2] , [Sb4 Cl16] , C2 H6 O'
_chemical_formula_moiety         '2C34 H28 Fe P2 2+ , Sb4 Cl16 4- , C2 H6 O'
_chemical_formula_sum            'C70 H62 Cl16 Fe2 O P4 Sb4'
_chemical_formula_weight         2208.98
_chemical_name_systematic
;
Bis[1,1'-bis(diphenylphosphino)ferrocenium] hexadecachlorotetraantimony(III)
ethanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90.3420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6280(3)
_cell_length_b                   15.0898(3)
_cell_length_c                   25.6100(6)
_cell_measurement_reflns_used    6411
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.57
_cell_volume                     4493.56(18)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .084
_diffrn_reflns_av_sigmaI/netI    .082
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25353
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  .681
_exptl_absorpt_correction_T_min  .538
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .20
_refine_diff_density_max         .70
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .962
_refine_ls_R_factor_all          .070
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .099
_refine_ls_wR_factor_ref         .108
_reflns_number_gt                5408
_reflns_number_total             7901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1547.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012586
_cod_database_fobs_code          2012586