#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/76/2227693.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_2227693
loop_
_publ_author_name
'Yoshinari, Nobuto'
'Kitani, Naoki'
'Konno, Takumi'
_publ_section_title
;
 cis-Dichloridobis(2-phenylpyridine-κN)platinum(II)
;
_journal_coeditor_code           IS2622
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1499
_journal_paper_doi               10.1107/S160053681004393X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pt Cl2 (C11 H9 N)2]'
_chemical_formula_moiety         'C22 H18 Cl2 N2 Pt'
_chemical_formula_sum            'C22 H18 Cl2 N2 Pt'
_chemical_formula_weight         576.37
_chemical_name_systematic
;
cis-Dichloridobis(2-phenylpyridine-κN)platinum(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 96.014(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6457(8)
_cell_length_b                   18.0712(19)
_cell_length_c                   14.9876(12)
_cell_measurement_reflns_used    7887
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.09
_cell_volume                     2059.4(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
'Mercury (Macrae et al., 2006) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9783
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.082
_exptl_absorpt_correction_T_max  0.494
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.438
_refine_ls_abs_structure_details 'Flack (1983), 2143 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4488
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0390
_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)+(0.0331P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                3862
_reflns_number_total             4488
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2622.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2227693
_cod_database_fobs_code          2227693
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'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.74923(3) 0.137846(14) 0.68733(3) 0.01865(8) Uani d . 1 . .
Cl Cl1 0.6380(6) 0.14739(18) 0.8241(2) 0.0380(9) Uani d . 1 . .
Cl Cl2 0.9250(3) 0.03890(12) 0.73490(14) 0.0347(5) Uani d . 1 . .
N N1 0.6118(9) 0.2302(4) 0.6440(4) 0.0241(16) Uani d . 1 . .
C C1 0.6562(11) 0.2917(5) 0.6883(6) 0.027(2) Uani d . 1 . .
H H1 0.7275 0.2878 0.7440 0.033 Uiso calc R 1 . .
C C2 0.6038(13) 0.3623(5) 0.6577(7) 0.036(2) Uani d . 1 . .
H H2 0.6377 0.4053 0.6916 0.044 Uiso calc R 1 . .
C C3 0.5000(13) 0.3672(6) 0.5756(8) 0.040(3) Uani d . 1 . .
H H3 0.4642 0.4140 0.5513 0.049 Uiso calc R 1 . .
C C4 0.4511(12) 0.3037(5) 0.5310(6) 0.033(2) Uani d . 1 . .
H H4 0.3808 0.3061 0.4749 0.039 Uiso calc R 1 . .
C C5 0.5031(11) 0.2352(5) 0.5670(5) 0.0252(19) Uani d . 1 . .
C C6 0.4362(13) 0.1654(5) 0.5187(6) 0.032(2) Uani d . 1 . .
C C7 0.4466(13) 0.1573(6) 0.4288(6) 0.040(3) Uani d . 1 . .
H H7 0.4962 0.1954 0.3957 0.047 Uiso calc R 1 . .
C C8 0.3829(14) 0.0917(7) 0.3855(7) 0.049(3) Uani d . 1 . .
H H8 0.3868 0.0860 0.3228 0.059 Uiso calc R 1 . .
C C9 0.3158(14) 0.0368(6) 0.4340(8) 0.053(3) Uani d . 1 . .
H H9 0.2755 -0.0074 0.4042 0.064 Uiso calc R 1 . .
C C10 0.3043(13) 0.0433(6) 0.5251(8) 0.046(3) Uani d . 1 . .
H H10 0.2548 0.0052 0.5582 0.055 Uiso calc R 1 . .
C C11 0.3698(12) 0.1092(5) 0.5664(6) 0.032(2) Uani d . 1 . .
H H11 0.3677 0.1148 0.6293 0.039 Uiso calc R 1 . .
N N2 0.8432(15) 0.1270(4) 0.5656(7) 0.017(2) Uani d . 1 . .
C C12 0.7948(10) 0.0630(4) 0.5202(5) 0.0176(17) Uani d . 1 . .
H H12 0.7352 0.0254 0.5493 0.021 Uiso calc R 1 . .
C C13 0.8316(11) 0.0526(5) 0.4328(5) 0.025(2) Uani d . 1 . .
H H13 0.7997 0.0076 0.4025 0.030 Uiso calc R 1 . .
C C14 0.9150(11) 0.1079(5) 0.3899(5) 0.025(2) Uani d . 1 . .
H H14 0.9378 0.1022 0.3292 0.030 Uiso calc R 1 . .
C C15 0.9638(11) 0.1707(5) 0.4360(5) 0.0244(19) Uani d . 1 . .
H H15 1.0212 0.2091 0.4069 0.029 Uiso calc R 1 . .
C C16 0.9313(10) 0.1798(5) 0.5246(5) 0.0161(17) Uani d . 1 . .
C C17 0.9946(11) 0.2464(5) 0.5768(5) 0.0215(18) Uani d . 1 . .
C C18 0.9717(11) 0.3163(5) 0.5396(6) 0.030(2) Uani d . 1 . .
H H18 0.9115 0.3221 0.4812 0.036 Uiso calc R 1 . .
C C19 1.0357(14) 0.3774(6) 0.5868(9) 0.050(3) Uani d . 1 . .
H H19 1.0216 0.4253 0.5607 0.060 Uiso calc R 1 . .
C C20 1.1213(15) 0.3692(6) 0.6731(9) 0.052(3) Uani d . 1 . .
H H20 1.1631 0.4116 0.7063 0.063 Uiso calc R 1 . .
C C21 1.1455(12) 0.2999(6) 0.7105(6) 0.040(3) Uani d . 1 . .
H H21 1.2048 0.2947 0.7691 0.048 Uiso calc R 1 . .
C C22 1.0845(11) 0.2382(5) 0.6636(5) 0.0249(19) Uani d . 1 . .
H H22 1.1025 0.1903 0.6892 0.030 Uiso calc R 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'
N N 0.0061 0.0033 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Pt1 N1 . . 90.7(3) ?
N2 Pt1 Cl2 . . 87.3(3) ?
N1 Pt1 Cl2 . . 175.3(2) ?
N2 Pt1 Cl1 . . 178.4(3) ?
N1 Pt1 Cl1 . . 89.8(2) ?
Cl2 Pt1 Cl1 . . 92.32(11) ?
C1 N1 C5 . . 118.4(8) ?
C1 N1 Pt1 . . 115.5(6) ?
C5 N1 Pt1 . . 125.2(6) ?
N1 C1 C2 . . 123.5(9) ?
N1 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C3 C2 C1 . . 117.6(10) ?
C3 C2 H2 . . 121.2 ?
C1 C2 H2 . . 121.2 ?
C4 C3 C2 . . 118.8(9) ?
C4 C3 H3 . . 120.6 ?
C2 C3 H3 . . 120.6 ?
C3 C4 C5 . . 120.5(9) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
N1 C5 C4 . . 121.0(8) ?
N1 C5 C6 . . 119.9(8) ?
C4 C5 C6 . . 119.1(8) ?
C7 C6 C11 . . 119.9(9) ?
C7 C6 C5 . . 120.6(9) ?
C11 C6 C5 . . 119.6(8) ?
C6 C7 C8 . . 119.3(10) ?
C6 C7 H7 . . 120.3 ?
C8 C7 H7 . . 120.3 ?
C9 C8 C7 . . 119.9(10) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C8 C9 C10 . . 122.1(10) ?
C8 C9 H9 . . 118.9 ?
C10 C9 H9 . . 118.9 ?
C9 C10 C11 . . 116.7(11) ?
C9 C10 H10 . . 121.7 ?
C11 C10 H10 . . 121.7 ?
C6 C11 C10 . . 122.1(9) ?
C6 C11 H11 . . 118.9 ?
C10 C11 H11 . . 118.9 ?
C16 N2 C12 . . 119.4(9) ?
C16 N2 Pt1 . . 125.3(7) ?
C12 N2 Pt1 . . 115.0(7) ?
N2 C12 C13 . . 120.9(8) ?
N2 C12 H12 . . 119.5 ?
C13 C12 H12 . . 119.5 ?
C12 C13 C14 . . 119.5(8) ?
C12 C13 H13 . . 120.2 ?
C14 C13 H13 . . 120.2 ?
C15 C14 C13 . . 118.9(8) ?
C15 C14 H14 . . 120.5 ?
C13 C14 H14 . . 120.5 ?
C14 C15 C16 . . 121.2(8) ?
C14 C15 H15 . . 119.4 ?
C16 C15 H15 . . 119.4 ?
N2 C16 C15 . . 120.0(9) ?
N2 C16 C17 . . 118.8(8) ?
C15 C16 C17 . . 121.2(8) ?
C18 C17 C22 . . 119.7(8) ?
C18 C17 C16 . . 120.4(7) ?
C22 C17 C16 . . 119.8(7) ?
C19 C18 C17 . . 120.2(9) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C18 C19 C20 . . 119.9(10) ?
C18 C19 H19 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C21 C20 C19 . . 120.3(10) ?
C21 C20 H20 . . 119.8 ?
C19 C20 H20 . . 119.8 ?
C22 C21 C20 . . 120.4(9) ?
C22 C21 H21 . . 119.8 ?
C20 C21 H21 . . 119.8 ?
C21 C22 C17 . . 119.5(9) ?
C21 C22 H22 . . 120.3 ?
C17 C22 H22 . . 120.3 ?
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
Pt1 N2 . 2.039(10) ?
Pt1 N1 . 2.041(7) ?
Pt1 Cl2 . 2.304(2) ?
Pt1 Cl1 . 2.306(4) ?
N1 C1 . 1.321(11) ?
N1 C5 . 1.353(10) ?
C1 C2 . 1.400(12) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.396(15) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.360(14) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.392(12) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.515(12) ?
C6 C7 . 1.366(13) ?
C6 C11 . 1.370(13) ?
C7 C8 . 1.413(15) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.361(16) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.383(15) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.409(13) ?
C10 H10 . 0.9500 ?
C11 H11 . 0.9500 ?
N2 C16 . 1.352(11) ?
N2 C12 . 1.373(11) ?
C12 C13 . 1.381(11) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.381(12) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.361(12) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.386(11) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.489(11) ?
C17 C18 . 1.385(12) ?
C17 C22 . 1.414(11) ?
C18 C19 . 1.374(14) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.396(16) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.376(15) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.374(12) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Pt1 N1 C1 . . . . -118.5(6) ?
Cl1 Pt1 N1 C1 . . . . 63.0(6) ?
N2 Pt1 N1 C5 . . . . 50.4(7) ?
Cl1 Pt1 N1 C5 . . . . -128.1(7) ?
C5 N1 C1 C2 . . . . -3.3(12) ?
Pt1 N1 C1 C2 . . . . 166.4(7) ?
N1 C1 C2 C3 . . . . -0.3(13) ?
C1 C2 C3 C4 . . . . 1.8(14) ?
C2 C3 C4 C5 . . . . 0.3(14) ?
C1 N1 C5 C4 . . . . 5.5(12) ?
Pt1 N1 C5 C4 . . . . -163.1(6) ?
C1 N1 C5 C6 . . . . -174.5(8) ?
Pt1 N1 C5 C6 . . . . 16.9(11) ?
C3 C4 C5 N1 . . . . -4.0(13) ?
C3 C4 C5 C6 . . . . 175.9(8) ?
N1 C5 C6 C7 . . . . -130.7(9) ?
C4 C5 C6 C7 . . . . 49.3(12) ?
N1 C5 C6 C11 . . . . 47.3(12) ?
C4 C5 C6 C11 . . . . -132.7(9) ?
C11 C6 C7 C8 . . . . 2.1(14) ?
C5 C6 C7 C8 . . . . -179.9(8) ?
C6 C7 C8 C9 . . . . -1.5(14) ?
C7 C8 C9 C10 . . . . 1.2(16) ?
C8 C9 C10 C11 . . . . -1.5(15) ?
C7 C6 C11 C10 . . . . -2.5(15) ?
C5 C6 C11 C10 . . . . 179.5(8) ?
C9 C10 C11 C6 . . . . 2.1(14) ?
N1 Pt1 N2 C16 . . . . 55.4(9) ?
Cl2 Pt1 N2 C16 . . . . -120.4(9) ?
N1 Pt1 N2 C12 . . . . -117.8(7) ?
Cl2 Pt1 N2 C12 . . . . 66.4(7) ?
C16 N2 C12 C13 . . . . -1.4(14) ?
Pt1 N2 C12 C13 . . . . 172.2(6) ?
N2 C12 C13 C14 . . . . -1.3(13) ?
C12 C13 C14 C15 . . . . 2.0(12) ?
C13 C14 C15 C16 . . . . 0.0(12) ?
C12 N2 C16 C15 . . . . 3.4(14) ?
Pt1 N2 C16 C15 . . . . -169.5(7) ?
C12 N2 C16 C17 . . . . -175.5(8) ?
Pt1 N2 C16 C17 . . . . 11.5(13) ?
C14 C15 C16 N2 . . . . -2.8(13) ?
C14 C15 C16 C17 . . . . 176.2(8) ?
N2 C16 C17 C18 . . . . -135.0(9) ?
C15 C16 C17 C18 . . . . 46.0(11) ?
N2 C16 C17 C22 . . . . 47.4(12) ?
C15 C16 C17 C22 . . . . -131.6(8) ?
C22 C17 C18 C19 . . . . -0.1(13) ?
C16 C17 C18 C19 . . . . -177.7(8) ?
C17 C18 C19 C20 . . . . -1.1(14) ?
C18 C19 C20 C21 . . . . 1.5(16) ?
C19 C20 C21 C22 . . . . -0.5(15) ?
C20 C21 C22 C17 . . . . -0.7(13) ?
C18 C17 C22 C21 . . . . 1.1(12) ?
C16 C17 C22 C21 . . . . 178.7(8) ?
