#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7010060
loop_
_publ_author_name
'Dilworth, Jonathan R.'
'Morales, David'
'Zheng, Yifan'
_publ_section_title
;
 Rhodium and iridium complexes with thiolate and tertiary phosphine
 ligands. The synthesis and structures of
 trans-[Ir(SC6H3Cl2-2,6)(CO)(PPh3)2],
 [Rh2(?-SC6H3Pri3-2,4,6)2(CO)2(PPh3)2],
 [Rh2H2(?-SC6H4PPh2-2)2(CO)2(PPh3)2][BF4]2, and [Rh2I6(MeSC6H4PPh2-2)2]
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3007
_journal_paper_doi               10.1039/b005588n
_journal_year                    2000
_chemical_formula_sum            'C43 H33 Cl2 Ir O P2 S'
_chemical_formula_weight         922.79
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                99.934(10)
_cell_angle_beta                 95.243(10)
_cell_angle_gamma                106.744(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2039(10)
_cell_length_b                   11.600(2)
_cell_length_c                   19.014(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      13.5
_cell_volume                     1893.3(5)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7071
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.550
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.131
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_obs          0.0222
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+0.8757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0591
_refine_ls_wR_factor_obs         0.0575
_reflns_number_observed          6098
_reflns_number_total             6616
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005588n.txt
_cod_data_source_block           compound(5)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'psi scan' changed to 'psi-scan'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.8757P] 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^)+(0.0384P)^2^+0.8757P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ir Ir 0.190513(13) 0.378528(10) 0.222960(6) 0.03135(5) Uani 1 d . .
P1 P 0.17200(8) 0.17274(7) 0.21981(4) 0.0306(2) Uani 1 d . .
P2 P 0.18852(9) 0.57644(7) 0.21684(4) 0.0330(2) Uani 1 d . .
S3 S 0.03007(10) 0.39046(9) 0.31442(5) 0.0454(2) Uani 1 d . .
Cl1 Cl 0.39035(13) 0.41326(11) 0.37618(7) 0.0764(3) Uani 1 d . .
Cl2 Cl -0.2083(2) 0.3131(2) 0.41650(10) 0.1099(5) Uani 1 d . .
O O 0.3345(4) 0.3494(3) 0.0898(2) 0.0745(9) Uani 1 d . .
C C 0.2813(4) 0.3639(3) 0.1419(2) 0.0471(8) Uani 1 d . .
C11 C 0.1404(4) 0.1052(3) 0.2994(2) 0.0356(7) Uani 1 d . .
C12 C -0.0007(4) 0.0859(3) 0.3233(2) 0.0460(8) Uani 1 d . .
H12 H -0.0780(4) 0.1080(3) 0.2994(2) 0.055 Uiso 1 calc R .
C13 C -0.0263(5) 0.0335(4) 0.3831(2) 0.0601(10) Uani 1 d . .
H13 H -0.1207(5) 0.0213(4) 0.3994(2) 0.072 Uiso 1 calc R .
C14 C 0.0860(6) -0.0007(4) 0.4186(2) 0.0675(12) Uani 1 d . .
H14 H 0.0669(6) -0.0377(4) 0.4579(2) 0.081 Uiso 1 calc R .
C15 C 0.2257(6) 0.0199(5) 0.3959(2) 0.0695(13) Uani 1 d . .
H15 H 0.3027(6) -0.0018(5) 0.4205(2) 0.083 Uiso 1 calc R .
C16 C 0.2540(5) 0.0729(4) 0.3364(2) 0.0510(9) Uani 1 d . .
H16 H 0.3497(5) 0.0868(4) 0.3214(2) 0.061 Uiso 1 calc R .
C21 C 0.0167(3) 0.0674(3) 0.1512(2) 0.0341(6) Uani 1 d . .
C22 C -0.0439(4) -0.0569(3) 0.1527(2) 0.0499(9) Uani 1 d . .
H22 H -0.0078(4) -0.0878(3) 0.1904(2) 0.060 Uiso 1 calc R .
C23 C -0.1578(5) -0.1347(4) 0.0981(3) 0.0608(11) Uani 1 d . .
H23 H -0.1977(5) -0.2176(4) 0.0993(3) 0.073 Uiso 1 calc R .
C24 C -0.2118(4) -0.0902(4) 0.0426(2) 0.0578(10) Uani 1 d . .
H24 H -0.2877(4) -0.1430(4) 0.0060(2) 0.069 Uiso 1 calc R .
C25 C -0.1544(4) 0.0319(4) 0.0408(2) 0.0560(10) Uani 1 d . .
H25 H -0.1922(4) 0.0620(4) 0.0031(2) 0.067 Uiso 1 calc R .
C26 C -0.0402(4) 0.1109(3) 0.0947(2) 0.0440(8) Uani 1 d . .
H26 H -0.0015(4) 0.1936(3) 0.0930(2) 0.053 Uiso 1 calc R .
C31 C 0.3435(3) 0.1359(3) 0.1951(2) 0.0356(7) Uani 1 d . .
C32 C 0.3384(4) 0.0275(3) 0.1502(2) 0.0437(8) Uani 1 d . .
H32 H 0.2441(4) -0.0286(3) 0.1284(2) 0.052 Uiso 1 calc R .
C33 C 0.4721(5) 0.0013(4) 0.1374(2) 0.0584(10) Uani 1 d . .
H33 H 0.4675(5) -0.0713(4) 0.1062(2) 0.070 Uiso 1 calc R .
C34 C 0.6117(5) 0.0824(4) 0.1705(2) 0.0620(11) Uani 1 d . .
H34 H 0.7014(5) 0.0637(4) 0.1628(2) 0.074 Uiso 1 calc R .
C35 C 0.6189(4) 0.1916(4) 0.2150(3) 0.0620(11) Uani 1 d . .
H35 H 0.7134(4) 0.2469(4) 0.2372(3) 0.074 Uiso 1 calc R .
C36 C 0.4857(4) 0.2184(4) 0.2265(2) 0.0524(9) Uani 1 d . .
H36 H 0.4911(4) 0.2931(4) 0.2557(2) 0.063 Uiso 1 calc R .
C41 C 0.3249(4) 0.7002(3) 0.2855(2) 0.0368(7) Uani 1 d . .
C42 C 0.4234(4) 0.8038(3) 0.2690(2) 0.0495(8) Uani 1 d . .
H42 H 0.4198(4) 0.8134(3) 0.2214(2) 0.059 Uiso 1 calc R .
C43 C 0.5280(5) 0.8938(4) 0.3233(2) 0.0646(11) Uani 1 d . .
H43 H 0.5927(5) 0.9637(4) 0.3119(2) 0.077 Uiso 1 calc R .
C44 C 0.5352(5) 0.8788(4) 0.3937(2) 0.0641(11) Uani 1 d . .
H44 H 0.6079(5) 0.9369(4) 0.4296(2) 0.077 Uiso 1 calc R .
C45 C 0.4354(5) 0.7784(4) 0.4111(2) 0.0605(10) Uani 1 d . .
H45 H 0.4375(5) 0.7704(4) 0.4590(2) 0.073 Uiso 1 calc R .
C46 C 0.3317(4) 0.6889(3) 0.3573(2) 0.0503(9) Uani 1 d . .
H46 H 0.2656(4) 0.6203(3) 0.3694(2) 0.060 Uiso 1 calc R .
C51 C 0.0029(4) 0.5992(3) 0.2271(2) 0.0386(7) Uani 1 d . .
C52 C -0.1284(4) 0.5053(4) 0.1932(2) 0.0527(9) Uani 1 d . .
H52 H -0.1204(4) 0.4334(4) 0.1658(2) 0.063 Uiso 1 calc R .
C53 C -0.2713(4) 0.5184(4) 0.2001(3) 0.0667(12) Uani 1 d . .
H53 H -0.3590(4) 0.4557(4) 0.1765(3) 0.080 Uiso 1 calc R .
C54 C -0.2850(5) 0.6223(4) 0.2412(3) 0.0639(11) Uani 1 d . .
H54 H -0.3817(5) 0.6293(4) 0.2468(3) 0.077 Uiso 1 calc R .
C55 C -0.1560(5) 0.7163(4) 0.2742(2) 0.0586(10) Uani 1 d . .
H55 H -0.1653(5) 0.7879(4) 0.3013(2) 0.070 Uiso 1 calc R .
C56 C -0.0122(4) 0.7056(3) 0.2675(2) 0.0461(8) Uani 1 d . .
H56 H 0.0748(4) 0.7699(3) 0.2901(2) 0.055 Uiso 1 calc R .
C61 C 0.2285(4) 0.6212(3) 0.1309(2) 0.0417(7) Uani 1 d . .
C62 C 0.3676(5) 0.6232(3) 0.1077(2) 0.0523(9) Uani 1 d . .
H62 H 0.4419(5) 0.6059(3) 0.1369(2) 0.063 Uiso 1 calc R .
C63 C 0.3967(6) 0.6509(4) 0.0416(2) 0.0690(13) Uani 1 d . .
H63 H 0.4904(6) 0.6520(4) 0.0266(2) 0.083 Uiso 1 calc R .
C64 C 0.2887(7) 0.6769(5) -0.0023(2) 0.086(2) Uani 1 d . .
H64 H 0.3093(7) 0.6968(5) -0.0464(2) 0.103 Uiso 1 calc R .
C65 C 0.1510(7) 0.6731(5) 0.0196(3) 0.088(2) Uani 1 d . .
H65 H 0.0769(7) 0.6891(5) -0.0105(3) 0.105 Uiso 1 calc R .
C66 C 0.1189(5) 0.6460(4) 0.0858(2) 0.0631(11) Uani 1 d . .
H66 H 0.0244(5) 0.6444(4) 0.0999(2) 0.076 Uiso 1 calc R .
C71 C 0.0926(5) 0.3658(3) 0.3990(2) 0.0512(9) Uani 1 d . .
C72 C 0.2427(6) 0.3801(4) 0.4275(2) 0.0631(11) Uani 1 d . .
C73 C 0.2836(9) 0.3678(5) 0.4970(3) 0.103(2) Uani 1 d . .
H73 H 0.3851(9) 0.3760(5) 0.5135(3) 0.123 Uiso 1 calc R .
C74 C 0.1757(13) 0.3437(7) 0.5412(3) 0.130(3) Uani 1 d . .
H74 H 0.2037(13) 0.3374(7) 0.5883(3) 0.156 Uiso 1 calc R .
C75 C 0.0249(11) 0.3287(6) 0.5162(3) 0.114(3) Uani 1 d . .
H75 H -0.0493(11) 0.3128(6) 0.5464(3) 0.137 Uiso 1 calc R .
C76 C -0.0158(7) 0.3376(4) 0.4455(2) 0.0764(14) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C Ir P2 92.25(11) . . ?
C Ir P1 86.42(11) . . ?
P2 Ir P1 174.31(3) . . ?
C Ir S3 169.67(12) . . ?
P2 Ir S3 85.66(3) . . ?
P1 Ir S3 94.68(3) . . ?
C11 P1 C21 102.42(14) . . ?
C11 P1 C31 102.00(14) . . ?
C21 P1 C31 104.02(14) . . ?
C11 P1 Ir 121.46(10) . . ?
C21 P1 Ir 112.30(10) . . ?
C31 P1 Ir 112.70(10) . . ?
C51 P2 C41 104.31(15) . . ?
C51 P2 C61 103.6(2) . . ?
C41 P2 C61 104.4(2) . . ?
C51 P2 Ir 112.99(11) . . ?
C41 P2 Ir 115.38(10) . . ?
C61 P2 Ir 114.86(11) . . ?
C71 S3 Ir 117.42(14) . . ?
O C Ir 177.0(3) . . ?
C16 C11 C12 119.0(3) . . ?
C16 C11 P1 121.7(3) . . ?
C12 C11 P1 119.3(3) . . ?
C11 C12 C13 119.7(4) . . ?
C14 C13 C12 120.8(4) . . ?
C15 C14 C13 119.7(4) . . ?
C14 C15 C16 120.4(4) . . ?
C11 C16 C15 120.4(4) . . ?
C26 C21 C22 118.6(3) . . ?
C26 C21 P1 119.3(2) . . ?
C22 C21 P1 122.0(3) . . ?
C23 C22 C21 120.2(4) . . ?
C24 C23 C22 120.4(4) . . ?
C25 C24 C23 120.1(3) . . ?
C24 C25 C26 120.3(4) . . ?
C21 C26 C25 120.4(3) . . ?
C32 C31 C36 118.5(3) . . ?
C32 C31 P1 123.4(2) . . ?
C36 C31 P1 118.1(3) . . ?
C31 C32 C33 120.7(3) . . ?
C34 C33 C32 120.0(4) . . ?
C33 C34 C35 120.0(4) . . ?
C36 C35 C34 119.7(4) . . ?
C35 C36 C31 121.0(4) . . ?
C42 C41 C46 118.5(3) . . ?
C42 C41 P2 122.8(3) . . ?
C46 C41 P2 118.6(3) . . ?
C41 C42 C43 120.5(4) . . ?
C44 C43 C42 119.9(4) . . ?
C45 C44 C43 120.2(4) . . ?
C44 C45 C46 120.0(4) . . ?
C45 C46 C41 120.9(4) . . ?
C56 C51 C52 118.8(3) . . ?
C56 C51 P2 123.0(3) . . ?
C52 C51 P2 118.2(3) . . ?
C53 C52 C51 120.1(4) . . ?
C54 C53 C52 120.7(4) . . ?
C53 C54 C55 119.7(4) . . ?
C54 C55 C56 120.5(4) . . ?
C55 C56 C51 120.2(4) . . ?
C62 C61 C66 118.5(4) . . ?
C62 C61 P2 119.8(3) . . ?
C66 C61 P2 121.6(3) . . ?
C63 C62 C61 120.5(4) . . ?
C62 C63 C64 120.6(5) . . ?
C65 C64 C63 119.2(4) . . ?
C64 C65 C66 121.4(5) . . ?
C65 C66 C61 119.8(5) . . ?
C72 C71 C76 115.3(4) . . ?
C72 C71 S3 126.6(3) . . ?
C76 C71 S3 117.9(4) . . ?
C73 C72 C71 122.8(5) . . ?
C73 C72 Cl1 116.2(5) . . ?
C71 C72 Cl1 121.0(3) . . ?
C74 C73 C72 120.1(7) . . ?
C73 C74 C75 119.9(6) . . ?
C74 C75 C76 119.5(7) . . ?
C75 C76 C71 122.3(6) . . ?
C75 C76 Cl2 117.3(5) . . ?
C71 C76 Cl2 120.4(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C 1.824(4) . ?
Ir P2 2.3238(9) . ?
Ir P1 2.3335(8) . ?
Ir S3 2.3933(9) . ?
P1 C11 1.828(3) . ?
P1 C21 1.827(3) . ?
P1 C31 1.830(3) . ?
P2 C51 1.824(3) . ?
P2 C41 1.833(3) . ?
P2 C61 1.835(3) . ?
S3 C71 1.756(4) . ?
Cl1 C72 1.737(5) . ?
Cl2 C76 1.733(6) . ?
O C 1.153(5) . ?
C11 C16 1.382(5) . ?
C11 C12 1.386(5) . ?
C12 C13 1.387(5) . ?
C13 C14 1.371(6) . ?
C14 C15 1.362(7) . ?
C15 C16 1.390(6) . ?
C21 C26 1.386(5) . ?
C21 C22 1.394(5) . ?
C22 C23 1.387(5) . ?
C23 C24 1.367(6) . ?
C24 C25 1.370(6) . ?
C25 C26 1.386(5) . ?
C31 C32 1.379(5) . ?
C31 C36 1.387(5) . ?
C32 C33 1.382(5) . ?
C33 C34 1.372(6) . ?
C34 C35 1.377(6) . ?
C35 C36 1.376(5) . ?
C41 C42 1.385(5) . ?
C41 C46 1.391(5) . ?
C42 C43 1.396(5) . ?
C43 C44 1.379(6) . ?
C44 C45 1.371(6) . ?
C45 C46 1.386(5) . ?
C51 C56 1.387(5) . ?
C51 C52 1.385(5) . ?
C52 C53 1.381(6) . ?
C53 C54 1.365(6) . ?
C54 C55 1.369(6) . ?
C55 C56 1.380(5) . ?
C61 C62 1.387(5) . ?
C61 C66 1.390(5) . ?
C62 C63 1.381(6) . ?
C63 C64 1.372(8) . ?
C64 C65 1.360(8) . ?
C65 C66 1.386(6) . ?
C71 C72 1.389(6) . ?
C71 C76 1.400(6) . ?
C72 C73 1.384(6) . ?
C73 C74 1.358(11) . ?
C74 C75 1.376(11) . ?
C75 C76 1.391(8) . ?
