Bis[hydrogen 1,1'-bis(diphenylphosphinato)ferrocenium] octachlorodiantimony(III)
Razak, Ibrahim Abdul; Usman, Anwar; Fun, Hoong-Kun; Yamin, Bohari M.; Kassim, Nor Azilah M.; Acta Crystallographica Section C 58 (2002) m225–m227; doi:10.1107/S0108270102002056

data_2012643
_publ_section_title
;
 Bis[hydrogen 1,1'-bis(diphenylphosphinato)ferrocenium]
 octachlorodiantimony(III)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m225
_journal_page_last               m227
_journal_paper_doi               10.1107/S0108270102002056
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe (C17H14 O P) (C17 H15 O P)]2 [Sb2 Cl8]'
_chemical_formula_moiety         '2C34 H29 Fe O2 P2, Sb2 Cl8'
_chemical_formula_sum            'C68 H58 Cl8 Fe2 O4 P4 Sb2'
_chemical_formula_weight         1701.82
_chemical_name_systematic
;
Bis-[hydrogen-1,1'-bis(diphenylphosphinato)ferrocenium
octachlorodiantimony(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.350(10)
_cell_angle_beta                 77.190(10)
_cell_angle_gamma                70.820(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0360(10)
_cell_length_b                   12.3480(10)
_cell_length_c                   14.0020(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      5.29
_cell_volume                     1729.5(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_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_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7093
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.6232
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_process_details   '(Siemens, 1994)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.4246P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                5393
_reflns_number_total             6061
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1132.cif
_cod_data_source_block           I
_cod_original_cell_volume        1729.5(2)
_cod_database_code               2012643
_cod_database_fobs_code          2012643