#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:06:34 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178549 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/56/4065605.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_4065605
loop_
_publ_author_name
'Leung, Wing-Por'
'Wan, Chi-Ling'
'Mak, Thomas C. W.'
_publ_section_title
;
 Synthesis and Structure of Magnesium and Group 13 Metal
 Bis(thiophosphinoyl)methanediide Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1622
_journal_paper_doi               10.1021/om100019c
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C25 H20 Cl In P2 S2'
_chemical_formula_weight         596.74
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.184(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6775(17)
_cell_length_b                   20.458(3)
_cell_length_c                   12.5404(19)
_cell_measurement_temperature    293(2)
_cell_volume                     2846.3(7)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15234
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0323
_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/[σ²(Fo²)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                4001
_reflns_number_total             5013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100019c_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4065605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In -0.08075(2) 0.007245(10) -0.389197(17) 0.02842(9) Uani 1 1 d .
Cl1 Cl -0.17911(9) 0.00245(4) -0.24665(8) 0.0458(2) Uani 1 1 d .
P1 P -0.12819(7) 0.10463(4) -0.62492(6) 0.02700(19) Uani 1 1 d .
P2 P 0.11059(7) 0.12215(4) -0.44751(6) 0.02615(19) Uani 1 1 d .
S1 S -0.23569(7) 0.06767(4) -0.53670(7) 0.0382(2) Uani 1 1 d .
S2 S 0.07446(8) 0.09148(4) -0.30514(6) 0.0358(2) Uani 1 1 d .
C1 C 0.0240(3) 0.08861(14) -0.5722(2) 0.0266(7) Uani 1 1 d .
C11 C -0.1832(3) 0.07048(15) -0.7659(3) 0.0345(8) Uani 1 1 d .
C12 C -0.2972(3) 0.0435(2) -0.8051(3) 0.0563(11) Uani 1 1 d .
H12A H -0.3479 0.0437 -0.7608 0.068 Uiso 1 1 calc R
C13 C -0.3346(4) 0.0163(3) -0.9111(4) 0.0828(16) Uani 1 1 d .
H13A H -0.4109 -0.0023 -0.9374 0.099 Uiso 1 1 calc R
C14 C -0.2637(5) 0.0160(2) -0.9775(4) 0.0742(15) Uani 1 1 d .
H14A H -0.2914 -0.0026 -1.0487 0.089 Uiso 1 1 calc R
C15 C -0.1512(4) 0.0428(2) -0.9408(3) 0.0531(10) Uani 1 1 d .
H15A H -0.1023 0.0430 -0.9868 0.064 Uiso 1 1 calc R
C16 C -0.1110(3) 0.06969(17) -0.8352(3) 0.0403(8) Uani 1 1 d .
H16A H -0.0340 0.0876 -0.8097 0.048 Uiso 1 1 calc R
C21 C -0.1645(3) 0.19135(15) -0.6407(3) 0.0313(7) Uani 1 1 d .
C22 C -0.2028(4) 0.22417(18) -0.5625(3) 0.0509(10) Uani 1 1 d .
H22A H -0.2146 0.2014 -0.5026 0.061 Uiso 1 1 calc R
C23 C -0.2238(4) 0.29057(19) -0.5722(4) 0.0630(12) Uani 1 1 d .
H23A H -0.2484 0.3124 -0.5181 0.076 Uiso 1 1 calc R
C24 C -0.2088(4) 0.32451(19) -0.6610(3) 0.0576(11) Uani 1 1 d .
H24A H -0.2239 0.3692 -0.6677 0.069 Uiso 1 1 calc R
C25 C -0.1716(4) 0.29220(19) -0.7398(3) 0.0560(11) Uani 1 1 d .
H25A H -0.1609 0.3151 -0.8001 0.067 Uiso 1 1 calc R
C26 C -0.1498(3) 0.22575(17) -0.7302(3) 0.0470(9) Uani 1 1 d .
H26A H -0.1250 0.2041 -0.7843 0.056 Uiso 1 1 calc R
C31 C 0.2689(3) 0.10515(16) -0.4274(3) 0.0334(7) Uani 1 1 d .
C32 C 0.3124(3) 0.10249(19) -0.5176(3) 0.0447(9) Uani 1 1 d .
H32A H 0.2600 0.1083 -0.5899 0.054 Uiso 1 1 calc R
C33 C 0.4333(4) 0.0913(2) -0.5014(4) 0.0665(12) Uani 1 1 d .
H33A H 0.4619 0.0894 -0.5627 0.080 Uiso 1 1 calc R
C34 C 0.5112(4) 0.0830(2) -0.3952(5) 0.0772(15) Uani 1 1 d .
H34A H 0.5922 0.0744 -0.3844 0.093 Uiso 1 1 calc R
C35 C 0.4697(3) 0.0873(2) -0.3059(4) 0.0723(14) Uani 1 1 d .
H35A H 0.5234 0.0828 -0.2338 0.087 Uiso 1 1 calc R
C36 C 0.3491(3) 0.0984(2) -0.3198(3) 0.0540(11) Uani 1 1 d .
H36A H 0.3219 0.1014 -0.2577 0.065 Uiso 1 1 calc R
C41 C 0.1095(3) 0.21112(15) -0.4432(2) 0.0286(7) Uani 1 1 d .
C42 C 0.1127(3) 0.24455(17) -0.3470(3) 0.0451(9) Uani 1 1 d .
H42A H 0.1072 0.2217 -0.2847 0.054 Uiso 1 1 calc R
C43 C 0.1241(4) 0.31162(18) -0.3423(3) 0.0539(10) Uani 1 1 d .
H43A H 0.1270 0.3336 -0.2765 0.065 Uiso 1 1 calc R
C44 C 0.1311(4) 0.34584(18) -0.4323(3) 0.0519(10) Uani 1 1 d .
H44A H 0.1377 0.3911 -0.4289 0.062 Uiso 1 1 calc R
C45 C 0.1285(4) 0.31346(18) -0.5280(3) 0.0548(11) Uani 1 1 d .
H45A H 0.1329 0.3369 -0.5901 0.066 Uiso 1 1 calc R
C46 C 0.1194(3) 0.24620(17) -0.5334(3) 0.0447(9) Uani 1 1 d .
H46A H 0.1200 0.2245 -0.5984 0.054 Uiso 1 1 calc R
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'
In In -0.7276 1.3100 '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'
Cl Cl 0.1484 0.1585 '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
C1 In1 Cl1 112.20(8) 3_554 .
C1 In1 S1 119.12(8) 3_554 .
Cl1 In1 S1 99.68(3) . .
C1 In1 S2 119.19(8) 3_554 .
Cl1 In1 S2 99.61(3) . .
S1 In1 S2 103.70(3) . .
C1 P1 C21 113.85(15) . .
C1 P1 C11 107.99(14) . .
C21 P1 C11 105.59(14) . .
C1 P1 S1 116.91(11) . .
C21 P1 S1 104.83(11) . .
C11 P1 S1 106.93(12) . .
C1 P2 C31 109.50(14) . .
C1 P2 C41 114.76(14) . .
C31 P2 C41 101.73(14) . .
C1 P2 S2 116.50(11) . .
C31 P2 S2 107.22(11) . .
C41 P2 S2 105.88(10) . .
P1 S1 In1 99.14(4) . .
P2 S2 In1 99.41(4) . .
P2 C1 P1 121.14(17) . .
P2 C1 In1 115.44(15) . 3_554
P1 C1 In1 115.84(15) . 3_554
C12 C11 C16 118.6(3) . .
C12 C11 P1 120.5(3) . .
C16 C11 P1 120.9(3) . .
C13 C12 C11 118.9(4) . .
C14 C13 C12 121.8(4) . .
C13 C14 C15 120.2(4) . .
C14 C15 C16 119.3(4) . .
C15 C16 C11 121.1(3) . .
C22 C21 C26 118.8(3) . .
C22 C21 P1 121.1(3) . .
C26 C21 P1 120.1(2) . .
C21 C22 C23 120.5(3) . .
C24 C23 C22 120.4(4) . .
C25 C24 C23 119.5(4) . .
C24 C25 C26 120.3(3) . .
C21 C26 C25 120.4(3) . .
C32 C31 C36 119.0(3) . .
C32 C31 P2 120.8(2) . .
C36 C31 P2 120.1(3) . .
C31 C32 C33 120.5(3) . .
C34 C33 C32 120.2(4) . .
C35 C34 C33 119.7(4) . .
C34 C35 C36 121.3(4) . .
C35 C36 C31 119.4(4) . .
C46 C41 C42 118.4(3) . .
C46 C41 P2 119.6(2) . .
C42 C41 P2 121.6(2) . .
C41 C42 C43 120.6(3) . .
C44 C43 C42 120.6(3) . .
C43 C44 C45 119.5(4) . .
C44 C45 C46 120.5(3) . .
C41 C46 C45 120.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 C1 2.173(3) 3_554
In1 Cl1 2.4095(9) .
In1 S1 2.4767(9) .
In1 S2 2.4847(9) .
P1 C1 1.723(3) .
P1 C21 1.820(3) .
P1 C11 1.822(3) .
P1 S1 2.0587(11) .
P2 C1 1.718(3) .
P2 C31 1.820(3) .
P2 C41 1.821(3) .
P2 S2 2.0565(11) .
C1 In1 2.173(3) 3_554
C11 C12 1.382(5) .
C11 C16 1.387(4) .
C12 C13 1.380(6) .
C13 C14 1.344(7) .
C14 C15 1.364(6) .
C15 C16 1.375(5) .
C21 C22 1.373(4) .
C21 C26 1.380(4) .
C22 C23 1.379(5) .
C23 C24 1.369(5) .
C24 C25 1.367(5) .
C25 C26 1.381(5) .
C31 C32 1.378(5) .
C31 C36 1.388(4) .
C32 C33 1.382(5) .
C33 C34 1.369(6) .
C34 C35 1.355(6) .
C35 C36 1.384(5) .
C41 C46 1.375(4) .
C41 C42 1.376(4) .
C42 C43 1.378(5) .
C43 C44 1.352(5) .
C44 C45 1.363(5) .
C45 C46 1.380(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.464 0.250 0.391 326.2 77.4
2 0.536 0.750 0.409 326.2 77.6
