#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:25:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179895 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/91/7019188.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_7019188
loop_
_publ_author_name
'Hildebrand, Alexandra'
'Sárosi, Imola'
'Lönnecke, Peter'
'Silaghi-Dumitrescu, Luminiţa'
'Sárosi, Menyhárt B'
'Silaghi-Dumitrescu, Ioan'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Heteropolytopic phosphanylarylthiolato ligands: formation of cis isomers
 of nickel(ii), palladium(ii) and platinum(ii) complexes with
 1-P(Biph)-2-SHC(6)H(4) (Biph = 1,1'-biphenyl-2,2'-diyl).
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7729
_journal_page_last               7736
_journal_paper_doi               10.1039/c2dt00006g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C37 H26 Cl2 Ni P2 S2'
_chemical_formula_weight         726.25
_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                 111.879(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.650(3)
_cell_length_b                   18.542(4)
_cell_length_c                   13.989(3)
_cell_measurement_reflns_used    3383
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.70
_cell_volume                     3285.6(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia, 1997)'
_computing_publication_material  'WINGX (L.J. Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo 1993)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 81.92
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'Ω scans'
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8640
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+5.1061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                2950
_reflns_number_total             4050
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt00006g.txt
_cod_data_source_block           c2100fin
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3285.4(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7019188
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
Ni1 Ni 0.0000 0.33220(3) 0.7500 0.02674(18) Uani 1 2 d S . .
S1 S 0.03436(10) 0.41856(5) 0.66250(8) 0.0530(3) Uani 1 1 d . . .
P1 P 0.05003(7) 0.25507(4) 0.66222(6) 0.0261(2) Uani 1 1 d . . .
C1 C 0.0834(3) 0.3029(2) 0.5661(3) 0.0302(7) Uani 1 1 d . . .
C2 C 0.0758(3) 0.3782(2) 0.5704(3) 0.0346(8) Uani 1 1 d . . .
C3 C 0.1003(4) 0.4199(3) 0.4987(3) 0.0481(10) Uani 1 1 d . . .
C4 C 0.1302(3) 0.3872(3) 0.4253(3) 0.0509(11) Uani 1 1 d . . .
C5 C 0.1389(3) 0.3128(3) 0.4218(3) 0.0494(11) Uani 1 1 d . . .
C6 C 0.1164(3) 0.2710(2) 0.4933(3) 0.0415(9) Uani 1 1 d . . .
C7 C 0.1620(3) 0.19729(18) 0.7299(2) 0.0283(7) Uani 1 1 d . . .
C8 C 0.1359(3) 0.12401(18) 0.7069(3) 0.0316(7) Uani 1 1 d . . .
C9 C 0.2135(3) 0.0717(2) 0.7515(3) 0.0412(9) Uani 1 1 d . . .
C10 C 0.3136(3) 0.0936(2) 0.8160(3) 0.0469(10) Uani 1 1 d . . .
C11 C 0.3383(3) 0.1659(2) 0.8376(3) 0.0431(9) Uani 1 1 d . . .
C12 C 0.2617(3) 0.2179(2) 0.7947(3) 0.0339(8) Uani 1 1 d . . .
C13 C -0.0301(3) 0.17798(18) 0.6007(3) 0.0291(7) Uani 1 1 d . . .
C14 C 0.0262(3) 0.11271(19) 0.6351(3) 0.0325(8) Uani 1 1 d . . .
C15 C -0.0246(4) 0.0474(2) 0.5985(3) 0.0455(10) Uani 1 1 d . . .
C16 C -0.1271(4) 0.0476(3) 0.5297(4) 0.0545(12) Uani 1 1 d . . .
C17 C -0.1828(3) 0.1112(3) 0.4949(3) 0.0501(11) Uani 1 1 d . . .
C18 C -0.1337(3) 0.1769(2) 0.5315(3) 0.0397(9) Uani 1 1 d . . .
H3 H 0.090(4) 0.465(3) 0.501(4) 0.057(14) Uiso 1 1 d . . .
H4 H 0.148(3) 0.416(2) 0.378(3) 0.051(12) Uiso 1 1 d . . .
H5 H 0.160(3) 0.291(3) 0.372(4) 0.057(13) Uiso 1 1 d . . .
H6 H 0.128(3) 0.223(3) 0.498(3) 0.055(13) Uiso 1 1 d . . .
H9 H 0.190(3) 0.023(2) 0.726(3) 0.048(12) Uiso 1 1 d . . .
H10 H 0.367(3) 0.061(2) 0.844(3) 0.046(12) Uiso 1 1 d . . .
H11 H 0.410(3) 0.179(2) 0.881(3) 0.034(10) Uiso 1 1 d . . .
H12 H 0.279(3) 0.265(2) 0.810(3) 0.034(10) Uiso 1 1 d . . .
H15 H 0.014(3) 0.004(2) 0.626(3) 0.048(12) Uiso 1 1 d . . .
H16 H -0.156(4) 0.003(3) 0.505(4) 0.079(17) Uiso 1 1 d . . .
H17 H -0.252(3) 0.110(2) 0.445(3) 0.041(11) Uiso 1 1 d . . .
H18 H -0.168(3) 0.218(2) 0.509(3) 0.045(12) Uiso 1 1 d . . .
Cl1 Cl 0.3775(9) 0.3794(6) 0.6906(8) 0.080(2) Uani 0.50 1 d PD A -1
Cl2 Cl 0.6056(8) 0.3738(7) 0.7956(9) 0.102(3) Uani 0.50 1 d PD A -1
C19 C 0.4834(8) 0.3366(6) 0.7881(9) 0.100(6) Uani 0.50 1 d PD A -1
H19A H 0.4823 0.2848 0.7733 0.121 Uiso 0.50 1 calc PR A -1
H19B H 0.4754 0.3425 0.8544 0.121 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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'
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'
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
P1 Ni1 P1 96.85(5) . 2_556
P1 Ni1 S1 172.72(4) . 2_556
P1 Ni1 S1 89.28(4) 2_556 2_556
P1 Ni1 S1 89.28(4) . .
P1 Ni1 S1 172.72(4) 2_556 .
S1 Ni1 S1 84.91(6) 2_556 .
C2 S1 Ni1 107.18(12) . .
C1 P1 C13 108.00(16) . .
C1 P1 C7 106.30(15) . .
C13 P1 C7 91.38(15) . .
C1 P1 Ni1 108.66(12) . .
C13 P1 Ni1 122.09(11) . .
C7 P1 Ni1 118.56(11) . .
C6 C1 C2 120.2(3) . .
C6 C1 P1 125.3(3) . .
C2 C1 P1 114.4(3) . .
C3 C2 C1 118.5(4) . .
C3 C2 S1 121.2(3) . .
C1 C2 S1 120.3(3) . .
C4 C3 C2 120.3(4) . .
C4 C3 H3 124(3) . .
C2 C3 H3 115(3) . .
C3 C4 C5 121.1(4) . .
C3 C4 H4 120(3) . .
C5 C4 H4 119(3) . .
C6 C5 C4 119.1(4) . .
C6 C5 H5 121(3) . .
C4 C5 H5 120(3) . .
C5 C6 C1 120.7(4) . .
C5 C6 H6 121(3) . .
C1 C6 H6 118(3) . .
C12 C7 C8 121.4(3) . .
C12 C7 P1 127.7(3) . .
C8 C7 P1 110.9(2) . .
C9 C8 C7 118.7(3) . .
C9 C8 C14 127.8(3) . .
C7 C8 C14 113.5(3) . .
C10 C9 C8 119.1(4) . .
C10 C9 H9 128(2) . .
C8 C9 H9 113(2) . .
C9 C10 C11 121.6(4) . .
C9 C10 H10 122(3) . .
C11 C10 H10 117(3) . .
C12 C11 C10 119.7(4) . .
C12 C11 H11 121(2) . .
C10 C11 H11 119(2) . .
C7 C12 C11 119.5(4) . .
C7 C12 H12 122(2) . .
C11 C12 H12 119(2) . .
C18 C13 C14 120.6(3) . .
C18 C13 P1 128.5(3) . .
C14 C13 P1 110.9(2) . .
C15 C14 C13 119.0(3) . .
C15 C14 C8 127.8(3) . .
C13 C14 C8 113.2(3) . .
C16 C15 C14 119.5(4) . .
C16 C15 H15 123(3) . .
C14 C15 H15 117(3) . .
C15 C16 C17 122.1(4) . .
C15 C16 H16 116(3) . .
C17 C16 H16 122(3) . .
C16 C17 C18 119.2(4) . .
C16 C17 H17 120(3) . .
C18 C17 H17 121(3) . .
C13 C18 C17 119.7(4) . .
C13 C18 H18 120(3) . .
C17 C18 H18 120(3) . .
Cl1 C19 Cl2 110.6(5) . .
Cl1 C19 H19A 109.5 . .
Cl2 C19 H19A 109.5 . .
Cl1 C19 H19B 109.5 . .
Cl2 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P1 2.1551(9) .
Ni1 P1 2.1551(9) 2_556
Ni1 S1 2.1702(11) 2_556
Ni1 S1 2.1702(11) .
S1 C2 1.756(4) .
P1 C1 1.804(3) .
P1 C13 1.811(3) .
P1 C7 1.817(3) .
C1 C6 1.391(5) .
C1 C2 1.403(5) .
C2 C3 1.403(5) .
C3 C4 1.379(6) .
C3 H3 0.86(5) .
C4 C5 1.387(7) .
C4 H4 0.96(5) .
C5 C6 1.386(6) .
C5 H5 0.94(5) .
C6 H6 0.90(5) .
C7 C12 1.379(5) .
C7 C8 1.411(5) .
C8 C9 1.399(5) .
C8 C14 1.474(5) .
C9 C10 1.388(6) .
C9 H9 0.97(4) .
C10 C11 1.389(6) .
C10 H10 0.91(4) .
C11 C12 1.383(5) .
C11 H11 0.97(4) .
C12 H12 0.91(4) .
C13 C18 1.384(5) .
C13 C14 1.418(5) .
C14 C15 1.395(5) .
C15 C16 1.371(6) .
C15 H15 0.96(4) .
C16 C17 1.390(7) .
C16 H16 0.92(5) .
C17 C18 1.394(6) .
C17 H17 0.94(4) .
C18 H18 0.90(4) .
Cl1 C19 1.764(5) .
Cl2 C19 1.772(5) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
