<i>cis</i>-[IrCl(CO)(PPh~3~)(μ-P~4~S~3~)]~2~.2CH~3~C~6~H~5~
Kuwabara, Estelle; Bau, Robert; Acta Crystallographica Section C 50 (1994) 64–67; doi:10.1107/S0108270193006456

data_2009425
_publ_section_title
;
 <i>cis</i>-[IrCl(CO)(PPh~3~)(\m-P~4~S~3~)]~2~.2CH~3~C~6~H~5~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              64
_journal_page_last               67
_journal_paper_doi               10.1107/S0108270193006456
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety
;
[Ir(CO)(C~18~H~15~P)(Cl)(\m-P~4~S~3~)]~2~,2C~7~H~8~
;
_chemical_formula_sum            'C52 H46 Cl2 Ir2 O2 P10 S6'
_chemical_formula_weight         1660.4
_chemical_name_systematic
;
cis-Dicarbonyldichlorobis(triphenylphosphine)bis[\m-
[2,6,7-trithia-1,3,4,5-tetraphosphabicyclo[2.2.1]
heptanato(2-)-P3;P3,P5]]diiridium, compound with
toluene (1:2)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.63(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.794(19)
_cell_length_b                   18.377(15)
_cell_length_c                   23.41(4)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      3.55
_cell_volume                     6308(15)
_computing_data_collection
;
P2~1~ Assembler Language Data Collection Programs (1975)
;
_computing_data_reduction        'locally written program (Tipton, 1977)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  SHELX76
_computing_structure_solution
' SHELXS86 (Sheldrick, 1985); SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6313
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    4.581
_exptl_absorpt_correction_T_max  1.25
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'emerald green'
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2391
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.573
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          2391
_reflns_number_total             4062
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            st1074.cif
_cod_data_source_block           one
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-20

 Correcting space group symmetry operation list:
 1) Adding symmetry operations that are required by the 'P b c n' space group:
    -x+1/2,-y+1/2,-z
    -x+1/2,y+1/2,-z+1/2
    -x,-y,-z
    x+1/2,-y+1/2,z+1/2
    x+1/2,y+1/2,z
    x,-y,z+1/2

 Adding the Hall space group symbol and the space group number.

 Antanas Vaitkus,
 2017-07-20

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 30 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'Unit weights applied' was
changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6309(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009425