#------------------------------------------------------------------------------
#$Date: 2023-05-25 05:07:03 +0300 (Thu, 25 May 2023) $
#$Revision: 284002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312117.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_2312117
loop_
_publ_author_name
'Mugemana, Jimmy'
'Bender, John'
'Staples, Richard J.'
'Biros, Shannon M.'
_publ_section_title
;
 Crystal structure of
 cis-[1,2-bis-(di-phenyl-phosphan-yl)ethene-κ²P,P']di-chlorido-platinum(II)
 chloro-form disolvate: a new polymorph.
;
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              998
_journal_page_last               1001
_journal_paper_doi               10.1107/S2056989018008836
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Pt Cl2 (C26 H22 P2)], 2C H Cl3'
_chemical_formula_moiety         'C26 H22 Cl2 P2 Pt, 2(C H Cl3)'
_chemical_formula_sum            'C28 H24 Cl8 P2 Pt'
_chemical_formula_weight         901.10
_chemical_name_systematic
'cis-[1,2-Bis(diphenylphosphanyl)ethene-κ²P,P']dichloridoplatinum(II) chloroform disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.2465(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1441(10)
_cell_length_b                   18.0870(17)
_cell_length_c                   16.9621(16)
_cell_measurement_reflns_used    6541
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.375
_cell_measurement_theta_min      2.212
_cell_volume                     3282.4(5)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009; Bourhis et al.,
2015)
;
_computing_publication_material
;
CrystalMaker (Palmer, 2007)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26503
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_min         1.683
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.043
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.095
_refine_diff_density_max         3.442
_refine_diff_density_min         -1.005
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0396P)²+10.5640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                3360
_reflns_number_total             6039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            su5444sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312117
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.646
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.76626(2) 0.25106(2) 0.26582(2) 0.02442(12) Uani d 1 . .
Cl Cl1 0.75592(19) 0.15899(10) 0.16572(12) 0.0322(5) Uani d 1 . .
Cl Cl2 0.7627(2) 0.34405(10) 0.16732(12) 0.0346(5) Uani d 1 . .
P P1 0.77172(19) 0.16744(11) 0.36235(12) 0.0246(5) Uani d 1 . .
P P2 0.78048(19) 0.33570(10) 0.36196(12) 0.0243(5) Uani d 1 . .
C C1 0.7832(8) 0.2162(5) 0.4579(5) 0.0316(19) Uani d 1 . .
H H1 0.7851 0.1901 0.5068 0.038 Uiso calc 1 . .
C C2 0.7887(7) 0.2879(5) 0.4572(5) 0.0319(19) Uani d 1 . .
H H2 0.7970 0.3151 0.5063 0.038 Uiso calc 1 . .
C C3 0.9055(8) 0.1058(4) 0.3861(5) 0.031(2) Uani d 1 . .
C C4 1.0070(9) 0.1237(5) 0.4509(6) 0.053(3) Uani d 1 . .
H H4 1.0036 0.1654 0.4843 0.064 Uiso calc 1 . .
C C5 1.1147(11) 0.0803(6) 0.4674(7) 0.068(3) Uani d 1 . .
H H5 1.1841 0.0911 0.5132 0.082 Uiso calc 1 . .
C C6 1.1195(11) 0.0210(6) 0.4160(6) 0.063(3) Uani d 1 . .
H H6 1.1943 -0.0068 0.4237 0.075 Uiso calc 1 . .
C C7 1.0156(11) 0.0033(5) 0.3545(7) 0.059(3) Uani d 1 . .
H H7 1.0171 -0.0391 0.3217 0.071 Uiso calc 1 . .
C C8 0.9087(9) 0.0453(5) 0.3388(5) 0.044(2) Uani d 1 . .
H H8 0.8375 0.0322 0.2952 0.053 Uiso calc 1 . .
C C9 0.6333(8) 0.1110(4) 0.3461(5) 0.032(2) Uani d 1 . .
C C10 0.5226(8) 0.1331(4) 0.2901(5) 0.037(2) Uani d 1 . .
H H10 0.5219 0.1758 0.2575 0.044 Uiso calc 1 . .
C C11 0.4138(9) 0.0937(5) 0.2815(6) 0.050(2) Uani d 1 . .
H H11 0.3384 0.1090 0.2430 0.060 Uiso calc 1 . .
C C12 0.4156(11) 0.0322(6) 0.3292(7) 0.063(3) Uani d 1 . .
H H12 0.3404 0.0055 0.3241 0.075 Uiso calc 1 . .
C C13 0.5234(12) 0.0087(5) 0.3838(7) 0.059(3) Uani d 1 . .
H H13 0.5233 -0.0345 0.4157 0.071 Uiso calc 1 . .
C C14 0.6331(10) 0.0481(5) 0.3925(6) 0.051(3) Uani d 1 . .
H H14 0.7084 0.0318 0.4304 0.061 Uiso calc 1 . .
C C15 0.6507(8) 0.3979(4) 0.3499(5) 0.0290(19) Uani d 1 . .
C C16 0.5387(9) 0.3850(5) 0.2923(6) 0.046(2) Uani d 1 . .
H H16 0.5307 0.3446 0.2554 0.055 Uiso calc 1 . .
C C17 0.4375(10) 0.4306(6) 0.2880(7) 0.066(3) Uani d 1 . .
H H17 0.3607 0.4217 0.2474 0.079 Uiso calc 1 . .
C C18 0.4464(12) 0.4881(7) 0.3410(8) 0.066(4) Uani d 1 . .
H H18 0.3761 0.5188 0.3381 0.079 Uiso calc 1 . .
C C19 0.5565(13) 0.5010(6) 0.3980(8) 0.069(4) Uani d 1 . .
H H19 0.5627 0.5414 0.4348 0.083 Uiso calc 1 . .
C C20 0.6601(10) 0.4571(5) 0.4042(6) 0.054(3) Uani d 1 . .
H H20 0.7366 0.4670 0.4446 0.065 Uiso calc 1 . .
C C21 0.9205(8) 0.3907(5) 0.3809(5) 0.035(2) Uani d 1 . .
C C22 0.9220(9) 0.4607(5) 0.3500(6) 0.051(3) Uani d 1 . .
H H22 0.8456 0.4828 0.3200 0.061 Uiso calc 1 . .
C C23 1.0324(11) 0.4998(6) 0.3615(6) 0.060(3) Uani d 1 . .
H H23 1.0318 0.5488 0.3414 0.072 Uiso calc 1 . .
C C24 1.1423(10) 0.4664(7) 0.4025(6) 0.061(3) Uani d 1 . .
H H24 1.2188 0.4922 0.4094 0.073 Uiso calc 1 . .
C C25 1.1440(10) 0.3972(7) 0.4336(8) 0.085(4) Uani d 1 . .
H H25 1.2209 0.3755 0.4633 0.101 Uiso calc 1 . .
C C26 1.0345(9) 0.3588(6) 0.4219(7) 0.062(3) Uani d 1 . .
H H26 1.0364 0.3097 0.4421 0.074 Uiso calc 1 . .
Cl Cl1S 1.1237(5) 0.1975(3) 0.2977(2) 0.1431(18) Uani d 1 . .
Cl Cl2S 1.0900(3) 0.1895(2) 0.1275(2) 0.1086(13) Uani d 1 . .
Cl Cl3S 1.1475(6) 0.3253(3) 0.2052(5) 0.226(4) Uani d 1 . .
C C1S 1.0756(10) 0.2471(5) 0.2089(7) 0.066(3) Uani d 1 . .
H H1S 0.9848 0.2583 0.1995 0.079 Uiso calc 1 . .
Cl Cl4S 0.4561(3) 0.16565(15) 0.48152(18) 0.0731(8) Uani d 1 . .
Cl Cl5S 0.3791(3) 0.25490(16) 0.59773(16) 0.0679(8) Uani d 1 . .
Cl Cl6S 0.4741(3) 0.32216(15) 0.47379(18) 0.0681(8) Uani d 1 . .
C C2S 0.4841(8) 0.2468(4) 0.5386(5) 0.040(2) Uani d 1 . .
H H2S 0.5708 0.2447 0.5764 0.048 Uiso calc 1 . .
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'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Pt1 Cl2 . . 90.33(6) ?
P1 Pt1 Cl1 . . 92.04(7) ?
P1 Pt1 Cl2 . . 177.58(7) ?
P2 Pt1 Cl1 . . 178.38(7) ?
P2 Pt1 Cl2 . . 90.70(7) ?
P2 Pt1 P1 . . 86.91(7) ?
C1 P1 Pt1 . . 107.9(3) ?
C3 P1 Pt1 . . 115.7(3) ?
C3 P1 C1 . . 104.6(4) ?
C9 P1 Pt1 . . 115.3(3) ?
C9 P1 C1 . . 104.8(4) ?
C9 P1 C3 . . 107.5(4) ?
C2 P2 Pt1 . . 107.6(3) ?
C15 P2 Pt1 . . 117.4(3) ?
C15 P2 C2 . . 103.8(3) ?
C15 P2 C21 . . 107.7(4) ?
C21 P2 Pt1 . . 113.2(3) ?
C21 P2 C2 . . 106.3(4) ?
C2 C1 P1 . . 117.9(7) ?
C1 C2 P2 . . 119.6(7) ?
C4 C3 P1 . . 118.2(7) ?
C8 C3 P1 . . 121.1(7) ?
C8 C3 C4 . . 120.5(8) ?
C3 C4 C5 . . 119.7(9) ?
C6 C5 C4 . . 119.3(11) ?
C7 C6 C5 . . 119.2(10) ?
C6 C7 C8 . . 121.5(10) ?
C3 C8 C7 . . 119.5(9) ?
C10 C9 P1 . . 119.9(6) ?
C14 C9 P1 . . 121.0(7) ?
C14 C9 C10 . . 118.9(8) ?
C11 C10 C9 . . 120.7(8) ?
C12 C11 C10 . . 119.3(10) ?
C13 C12 C11 . . 121.2(10) ?
C12 C13 C14 . . 119.7(10) ?
C9 C14 C13 . . 120.2(10) ?
C16 C15 P2 . . 121.2(7) ?
C16 C15 C20 . . 119.0(8) ?
C20 C15 P2 . . 119.7(7) ?
C15 C16 C17 . . 120.2(10) ?
C18 C17 C16 . . 120.9(11) ?
C19 C18 C17 . . 119.2(10) ?
C18 C19 C20 . . 121.8(11) ?
C19 C20 C15 . . 118.9(10) ?
C22 C21 P2 . . 123.0(7) ?
C22 C21 C26 . . 117.9(8) ?
C26 C21 P2 . . 118.9(7) ?
C21 C22 C23 . . 121.5(10) ?
C24 C23 C22 . . 118.7(10) ?
C25 C24 C23 . . 121.2(10) ?
C24 C25 C26 . . 119.8(11) ?
C25 C26 C21 . . 120.8(10) ?
Cl1S C1S Cl2S . . 107.7(6) ?
Cl3S C1S Cl1S . . 116.9(8) ?
Cl3S C1S Cl2S . . 109.0(6) ?
Cl4S C2S Cl5S . . 110.2(5) ?
Cl6S C2S Cl4S . . 109.9(5) ?
Cl6S C2S Cl5S . . 111.3(4) ?
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
Pt1 Cl1 . 2.3580(18) ?
Pt1 Cl2 . 2.3632(19) ?
Pt1 P1 . 2.2173(19) ?
Pt1 P2 . 2.2099(19) ?
P1 C1 . 1.818(8) ?
P1 C3 . 1.814(8) ?
P1 C9 . 1.806(8) ?
P2 C2 . 1.812(8) ?
P2 C15 . 1.798(8) ?
P2 C21 . 1.803(8) ?
C1 C2 . 1.297(11) ?
C3 C4 . 1.377(12) ?
C3 C8 . 1.364(11) ?
C4 C5 . 1.396(13) ?
C5 C6 . 1.393(14) ?
C6 C7 . 1.362(14) ?
C7 C8 . 1.376(12) ?
C9 C10 . 1.388(11) ?
C9 C14 . 1.383(11) ?
C10 C11 . 1.379(11) ?
C11 C12 . 1.373(13) ?
C12 C13 . 1.363(14) ?
C13 C14 . 1.387(14) ?
C15 C16 . 1.372(12) ?
C15 C20 . 1.397(11) ?
C16 C17 . 1.383(12) ?
C17 C18 . 1.360(15) ?
C18 C19 . 1.353(16) ?
C19 C20 . 1.382(13) ?
C21 C22 . 1.371(12) ?
C21 C26 . 1.392(12) ?
C22 C23 . 1.384(13) ?
C23 C24 . 1.368(14) ?
C24 C25 . 1.355(15) ?
C25 C26 . 1.370(13) ?
Cl1S C1S . 1.706(11) ?
Cl2S C1S . 1.773(11) ?
Cl3S C1S . 1.636(11) ?
Cl4S C2S . 1.737(8) ?
Cl5S C2S . 1.748(9) ?
Cl6S C2S . 1.735(8) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1S H1S Cl1 . 1.00 3.04 3.782(11) 132
C1S H1S Cl2 . 1.00 2.84 3.789(10) 158
C2S H2S Cl1 4_566 1.00 2.80 3.616(9) 139
C2S H2S Cl2 4_566 1.00 2.77 3.649(9) 147

_cod_database_fobs_code 2312117
