#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:06:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179826 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/22/7012231.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_7012231
loop_
_publ_author_name
'Dervisi, Athanasia'
'Jenkins, Robert L.'
'Malik, K. M. Abdul'
'Hursthouse, Michael B.'
'Coles, Simon'
_publ_section_title
;
 Synthesis of Ni(ii), Pd(ii) and Pt(ii) complexes containing chiral
 phosphino-thiol and -thioether ligands
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1133
_journal_paper_doi               10.1039/b209142a
_journal_year                    2003
_chemical_formula_sum            'C32 H36 P2 Pt S2'
_chemical_formula_weight         741.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.104(4)
_cell_length_b                   9.885(2)
_cell_length_c                   15.240(3)
_cell_measurement_reflns_used    14770
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2942.6(11)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO, COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20261
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.039
_exptl_absorpt_correction_T_max  0.8239
_exptl_absorpt_correction_T_min  0.3776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.752
_refine_diff_density_min         -4.076
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       0.00069(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0745P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                3090
_reflns_number_total             3367
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b209142a.txt
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2942.7(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4132(2) 0.7887(4) 0.3059(3) 0.0145(8) Uani 1 1 d . . .
C2 C 0.4287(2) 0.6541(5) 0.2925(3) 0.0194(9) Uani 1 1 d . . .
H2 H 0.4339 0.6259 0.2349 0.023 Uiso 1 1 calc R . .
C3 C 0.4366(3) 0.5604(4) 0.3622(4) 0.0216(11) Uani 1 1 d . . .
H3 H 0.4472 0.4688 0.3524 0.026 Uiso 1 1 calc R . .
C4 C 0.4289(3) 0.6023(5) 0.4469(3) 0.0232(10) Uani 1 1 d . . .
H4 H 0.4347 0.5391 0.4951 0.028 Uiso 1 1 calc R . .
C5 C 0.4129(2) 0.7351(5) 0.4608(3) 0.0202(9) Uani 1 1 d . . .
H5 H 0.4073 0.7627 0.5183 0.024 Uiso 1 1 calc R . .
C6 C 0.4050(2) 0.8283(4) 0.3912(3) 0.0173(9) Uani 1 1 d . . .
H6 H 0.3940 0.9195 0.4013 0.021 Uiso 1 1 calc R . .
C7 C 0.3924(2) 0.8351(4) 0.1134(3) 0.0148(8) Uani 1 1 d . . .
C8 C 0.3414(2) 0.7363(4) 0.0911(3) 0.0203(9) Uani 1 1 d . . .
H8 H 0.3171 0.7094 0.1346 0.024 Uiso 1 1 calc R . .
C9 C 0.3260(2) 0.6774(4) 0.0066(3) 0.0234(10) Uani 1 1 d . . .
H9 H 0.2917 0.6096 -0.0077 0.028 Uiso 1 1 calc R . .
C10 C 0.3609(2) 0.7176(4) -0.0574(3) 0.0232(10) Uani 1 1 d . . .
H10 H 0.3499 0.6782 -0.1159 0.028 Uiso 1 1 calc R . .
C11 C 0.4114(2) 0.8141(5) -0.0368(3) 0.0222(10) Uani 1 1 d . . .
H11 H 0.4355 0.8403 -0.0807 0.027 Uiso 1 1 calc R . .
C12 C 0.4273(2) 0.8735(4) 0.0483(3) 0.0178(9) Uani 1 1 d . . .
H12 H 0.4621 0.9405 0.0622 0.021 Uiso 1 1 calc R . .
C13 C 0.3335(2) 1.0180(5) 0.2193(3) 0.0181(9) Uani 1 1 d . . .
H13A H 0.2925 0.9649 0.1899 0.022 Uiso 1 1 calc R . .
H13B H 0.3304 1.0402 0.2815 0.022 Uiso 1 1 calc R . .
C14 C 0.3371(2) 1.1482(4) 0.1660(3) 0.0169(8) Uani 1 1 d . . .
H14 H 0.3366 1.1234 0.1022 0.020 Uiso 1 1 calc R . .
C15 C 0.2763(2) 1.2411(5) 0.1655(3) 0.0205(9) Uani 1 1 d . . .
H15A H 0.2764 1.2657 0.2285 0.025 Uiso 1 1 calc R . .
H15B H 0.2333 1.1913 0.1400 0.025 Uiso 1 1 calc R . .
C16 C 0.2773(2) 1.3708(5) 0.1108(4) 0.0262(10) Uani 1 1 d . . .
H16A H 0.3165 1.4266 0.1404 0.039 Uiso 1 1 calc R . .
H16B H 0.2348 1.4215 0.1073 0.039 Uiso 1 1 calc R . .
H16C H 0.2811 1.3474 0.0497 0.039 Uiso 1 1 calc R . .
P1 P 0.41154(6) 0.91964(10) 0.22195(9) 0.0121(3) Uani 1 1 d . . .
S1 S 0.41812(5) 1.23700(10) 0.21560(8) 0.0150(2) Uani 1 1 d . . .
Pt1 Pt 0.5000 1.066365(19) 0.2500 0.01189(12) Uani 1 2 d S . .
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'
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'
Pt Pt -1.7033 8.3905 '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
C2 C1 C6 118.8(4) . . ?
C2 C1 P1 123.0(3) . . ?
C6 C1 P1 117.9(3) . . ?
C3 C2 C1 120.9(4) . . ?
C2 C3 C4 119.4(4) . . ?
C5 C4 C3 120.2(4) . . ?
C4 C5 C6 120.3(4) . . ?
C5 C6 C1 120.4(4) . . ?
C12 C7 C8 118.6(4) . . ?
C12 C7 P1 119.3(3) . . ?
C8 C7 P1 122.0(3) . . ?
C9 C8 C7 120.8(4) . . ?
C8 C9 C10 119.7(4) . . ?
C11 C10 C9 120.4(4) . . ?
C10 C11 C12 120.1(4) . . ?
C11 C12 C7 120.3(4) . . ?
C14 C13 P1 108.0(3) . . ?
C15 C14 C13 111.7(4) . . ?
C15 C14 S1 110.1(3) . . ?
C13 C14 S1 109.2(3) . . ?
C14 C15 C16 113.1(4) . . ?
C7 P1 C1 106.22(19) . . ?
C7 P1 C13 103.2(2) . . ?
C1 P1 C13 105.4(2) . . ?
C7 P1 Pt1 117.20(14) . . ?
C1 P1 Pt1 116.30(14) . . ?
C13 P1 Pt1 107.12(16) . . ?
C14 S1 Pt1 104.82(14) . . ?
P1 Pt1 P1 99.98(6) . 2_655 ?
P1 Pt1 S1 172.77(4) . 2_655 ?
P1 Pt1 S1 86.53(4) 2_655 2_655 ?
P1 Pt1 S1 86.53(4) . . ?
P1 Pt1 S1 172.77(4) 2_655 . ?
S1 Pt1 S1 87.16(5) 2_655 . ?
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
C1 C2 1.393(6) . ?
C1 C6 1.404(6) . ?
C1 P1 1.815(4) . ?
C2 C3 1.390(7) . ?
C3 C4 1.399(8) . ?
C4 C5 1.379(7) . ?
C5 C6 1.385(6) . ?
C7 C12 1.397(6) . ?
C7 C8 1.398(6) . ?
C7 P1 1.811(4) . ?
C8 C9 1.380(7) . ?
C9 C10 1.388(7) . ?
C10 C11 1.374(7) . ?
C11 C12 1.389(6) . ?
C13 C14 1.532(6) . ?
C13 P1 1.838(4) . ?
C14 C15 1.528(6) . ?
C14 S1 1.848(4) . ?
C15 C16 1.532(6) . ?
P1 Pt1 2.2560(12) . ?
S1 Pt1 2.3284(11) . ?
Pt1 P1 2.2560(12) 2_655 ?
Pt1 S1 2.3284(11) 2_655 ?
