#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/07/2010757.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010757
loop_
_publ_author_name
'Perez-Lourido, P.'
'Garcia-Vazquez, J. A.'
'Romero, J.'
'Fernandez, P.'
'Sousa-Pedrares, A.'
'Sousa, A.'
_publ_section_title
;
 Bis[2-(diphenylphosphinoyl)benzene] disulfide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e101
_journal_page_last               e102
_journal_paper_doi               10.1107/S0108270100001797
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C36 H28 O2 P2 S2'
_chemical_formula_sum            'C36 H28 O2 P2 S2'
_chemical_formula_weight         618.64
_chemical_name_systematic
;
Bis[2-(diphenylphosphinyl)benzene] disulfide
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.249(3)
_cell_length_b                   10.801(2)
_cell_length_c                   21.193(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      16.06
_cell_measurement_theta_min      12.54
_cell_volume                     2936.2(11)
_computing_cell_refinement       'Nonius CAD-4 software'
_computing_data_collection       'Nonius CAD-4 software'
_computing_data_reduction        'Nonius CAD-4 software'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius CAD-4 MACH-3'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .0536
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2697
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    .324
_exptl_absorpt_correction_T_max  .938
_exptl_absorpt_correction_T_min  .923
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light brown'
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .294
_refine_diff_density_min         -.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0376P)²+1.9871P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .091
_reflns_number_gt                1848
_reflns_number_total             2575
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qb0174.cif
_cod_data_source_block           I
_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:

'_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_cell_volume        2936.3(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010757
_cod_database_fobs_code          2010757
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
P1 .20423(5) .09582(7) .62966(3) .02145(19) Uani d . 1 . . P
S1 .05358(6) .16905(7) .72343(4) .0308(2) Uani d . 1 . . S
O1 .18759(14) .22402(17) .60483(9) .0272(5) Uani d . 1 . . O
C1 .0824(2) .0170(3) .62503(13) .0217(6) Uani d . 1 . . C
C2 .0158(2) .0485(3) .66455(13) .0233(6) Uani d . 1 . . C
C3 -.0805(2) -.0092(3) .65439(14) .0281(7) Uani d . 1 . . C
C4 -.1118(2) -.0952(3) .60562(15) .0311(7) Uani d . 1 . . C
C5 -.0485(2) -.1240(3) .56540(15) .0306(7) Uani d . 1 . . C
C6 .0481(2) -.0697(3) .57568(14) .0264(7) Uani d . 1 . . C
C7 .2751(2) .0048(3) .58403(13) .0226(6) Uani d . 1 . . C
C8 .3053(3) -.1173(3) .59921(16) .0386(8) Uani d . 1 . . C
C9 .3626(3) -.1794(4) .56282(18) .0473(9) Uani d . 1 . . C
C10 .3890(3) -.1210(4) .51195(18) .0453(9) Uani d . 1 . . C
C11 .3601(2) -.0010(3) .49675(16) .0376(8) Uani d . 1 . . C
C12 .3035(2) .0618(3) .53276(14) .0271(7) Uani d . 1 . . C
C13 .2822(2) .0876(3) .71241(13) .0224(6) Uani d . 1 . . C
C14 .2890(2) -.0178(3) .75031(15) .0295(7) Uani d . 1 . . C
C15 .3567(3) -.0215(3) .81182(15) .0337(8) Uani d . 1 . . C
C16 .4173(2) .0798(3) .83487(16) .0369(8) Uani d . 1 . . C
C17 .4101(2) .1852(3) .79789(16) .0371(8) Uani d . 1 . . C
C18 .3428(2) .1892(3) .73651(14) .0272(7) Uani d . 1 . . C
H3 -.125(2) .013(3) .6827(14) .038(9) Uiso d . 1 . . H
H4 -.174(2) -.133(2) .5992(12) .016(7) Uiso d . 1 . . H
H5 -.070(2) -.179(3) .5351(15) .039(9) Uiso d . 1 . . H
H6 .091(2) -.089(3) .5485(14) .030(8) Uiso d . 1 . . H
H8 .286(2) -.155(3) .6338(15) .040(9) Uiso d . 1 . . H
H9 .381(2) -.265(3) .5737(15) .043(9) Uiso d . 1 . . H
H10 .427(2) -.170(3) .4886(15) .043(9) Uiso d . 1 . . H
H11 .379(2) .040(3) .4617(14) .032(8) Uiso d . 1 . . H
H12 .286(2) .152(3) .5236(13) .025(8) Uiso d . 1 . . H
H14 .248(2) -.087(3) .7335(13) .030(8) Uiso d . 1 . . H
H15 .362(2) -.092(3) .8342(15) .038(9) Uiso d . 1 . . H
H16 .467(2) .074(3) .8766(15) .039(9) Uiso d . 1 . . H
H17 .450(2) .255(3) .8130(13) .030(8) Uiso d . 1 . . H
H18 .336(2) .263(3) .7095(14) .035(8) Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .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_site_symmetry_3
_geom_angle
O1 P1 C7 . 111.84(12)
O1 P1 C13 . 113.01(12)
C7 P1 C13 . 104.33(12)
O1 P1 C1 . 111.76(12)
C7 P1 C1 . 107.00(13)
C13 P1 C1 . 108.46(12)
C2 S1 S1 2_556 106.02(9)
C6 C1 C2 . 118.5(2)
C6 C1 P1 . 118.5(2)
C2 C1 P1 . 122.7(2)
C3 C2 C1 . 119.3(3)
C3 C2 S1 . 121.5(2)
C1 C2 S1 . 119.1(2)
C4 C3 C2 . 120.9(3)
C5 C4 C3 . 120.2(3)
C4 C5 C6 . 119.6(3)
C5 C6 C1 . 121.4(3)
C12 C7 C8 . 119.0(3)
C12 C7 P1 . 117.4(2)
C8 C7 P1 . 123.5(2)
C9 C8 C7 . 119.8(3)
C10 C9 C8 . 120.0(3)
C11 C10 C9 . 120.8(3)
C10 C11 C12 . 119.8(3)
C11 C12 C7 . 120.7(3)
C18 C13 C14 . 119.5(3)
C18 C13 P1 . 117.4(2)
C14 C13 P1 . 123.0(2)
C13 C14 C15 . 120.2(3)
C16 C15 C14 . 119.7(3)
C17 C16 C15 . 120.4(3)
C16 C17 C18 . 120.0(3)
C13 C18 C17 . 120.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O1 . 1.478(2) ?
P1 C7 . 1.800(3) ?
P1 C13 . 1.801(3) ?
P1 C1 . 1.806(3) ?
S1 C2 . 1.786(3) ?
S1 S1 2_556 2.0212(15) ?
C1 C6 . 1.392(4) ?
C1 C2 . 1.402(4) ?
C2 C3 . 1.387(4) ?
C3 C4 . 1.374(4) ?
C4 C5 . 1.374(4) ?
C5 C6 . 1.375(4) ?
C7 C12 . 1.381(4) ?
C7 C8 . 1.392(4) ?
C8 C9 . 1.383(5) ?
C9 C10 . 1.368(5) ?
C10 C11 . 1.367(5) ?
C11 C12 . 1.375(4) ?
C13 C18 . 1.380(4) ?
C13 C14 . 1.383(4) ?
C14 C15 . 1.386(4) ?
C15 C16 . 1.373(5) ?
C16 C17 . 1.372(5) ?
C17 C18 . 1.381(4) ?
