Bis[bis(triphenylphosphine)iminium] Di-μ-thio-bis[(pentasulfido)ferrate(III)]
van Hal, Jaap W.; Whitmire, Kenton H.; Acta Crystallographica Section C 53 (1997) IUC9700008–; doi:10.1107/S0108270197099484

data_2006333
_publ_section_title
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 Bis[bis(triphenylphosphine)iminium]
 Di-\m-thio-bis[(pentasulfido)ferrate(III)]
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700008
_journal_paper_doi               10.1107/S0108270197099484
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
;
(C36 H30 N P2 )2 [Fe2 S12 ]
;
_chemical_formula_moiety
;
(C36 H30 N P2 )2 [Fe2 S12 ]
;
_chemical_formula_structural
;
((((C6H5)3 P)2 N) 2) (((S5Fe)S)2)
;
_chemical_formula_sum            'C72 H60 Fe2 N2 P4 S12'
_chemical_formula_weight         1573.52
_chemical_name_systematic
;
 Bis bistriphenylphosphineimine dodecasulfurdiirion
;
_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                 94.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.379(2)
_cell_length_b                   21.004(4)
_cell_length_c                   15.488(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      7.5
_cell_measurement_theta_min      3.5
_cell_volume                     3691.5(12)
_computing_cell_refinement       'TEXSAN 5.0 (MSC, 1990)'
_computing_data_collection       'TEXSAN 5.0 (MSC, 1990)'
_computing_data_reduction        'TEXSAN 5.0 (MSC, 1990)'
_computing_molecular_graphics    'SHELXTL PLUS (Siemens, 1992)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5192
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_obs          .0398
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+2.4083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1176
_refine_ls_wR_factor_obs         .0946
_reflns_number_observed          3680
_reflns_number_total             4869
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qb0004.cif
_cod_data_source_block           S12Fe2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+2.4083P] where
P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0412P)^2^+2.4083P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006333