#------------------------------------------------------------------------------
#$Date: 2017-09-11 02:33:15 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/32/8103218.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_8103218
loop_
_publ_author_name
'Kwang Ha'
_publ_section_title
;
 Crystal structure of dichlorobis(4-phenylpyridine-?N)platinum(II) ---
 water (1:1), PtCl2(C11H9N)2 • H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              577
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C22 H18 Cl2 N2 Pt, H2 O'
_chemical_formula_sum            'C22 H20 Cl2 N2 O Pt'
_chemical_formula_weight         594.39
_chemical_name_systematic
; 
Dichlorobis(4-phenylpyridine-κN)platinum(II) monohydrate
;
_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                 101.257(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4199(5)
_cell_length_b                   23.6869(13)
_cell_length_c                   8.8435(5)
_cell_measurement_reflns_used    4822
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.35
_cell_volume                     1935.27(18)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-III (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and 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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6690
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.543
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0264
_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)+(0.0387P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                1867
_reflns_number_total             2286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3540.cff
_cod_data_source_block           ptcl2(4phpy)2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-11

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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_sg_symbol_H-M      'C 2/c'
_cod_database_code               8103218
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
_atom_site_attached_hydrogens
Pt1 Pt 0.0000 0.125593(9) 0.7500 0.02511(10) Uani 1 2 d S . . 0
Cl1 Cl -0.24078(13) 0.12652(5) 0.76748(16) 0.0377(3) Uani 1 1 d . . . 0
N1 N 0.0000 0.0398(2) 0.7500 0.0273(11) Uani 1 2 d S . . 0
N2 N 0.0000 0.2109(2) 0.7500 0.0254(11) Uani 1 2 d S . . 0
C1A C 0.0782(14) 0.0115(5) 0.8681(15) 0.033(2) Uani 0.546(11) 1 d P A 1 0
H1A H 0.1347 0.0320 0.9508 0.039 Uiso 0.546(11) 1 calc PR A 1 0
C2A C 0.0790(14) -0.0469(6) 0.8732(15) 0.033(2) Uani 0.546(11) 1 d P A 1 0
H2A H 0.1332 -0.0659 0.9603 0.040 Uiso 0.546(11) 1 calc PR A 1 0
C1B C 0.1189(18) 0.0091(6) 0.8184(18) 0.033(2) Uani 0.454(11) 1 d P A 2 0
H1B H 0.2043 0.0291 0.8630 0.039 Uiso 0.454(11) 1 calc PR A 2 0
C2B C 0.1219(18) -0.0480(7) 0.8263(18) 0.033(2) Uani 0.454(11) 1 d P A 2 0
H2B H 0.2043 -0.0672 0.8819 0.040 Uiso 0.454(11) 1 calc PR A 2 0
C3 C 0.0000 -0.0783(2) 0.7500 0.0256(13) Uani 1 2 d S . . 0
C4 C 0.0000 -0.1411(3) 0.7500 0.0254(12) Uani 1 2 d S . . 0
C5 C 0.1258(5) -0.1715(2) 0.8123(6) 0.0325(10) Uani 1 1 d . . . 0
H5 H 0.2120 -0.1520 0.8565 0.039 Uiso 1 1 calc R A . 0
C6 C 0.1246(5) -0.2298(2) 0.8097(6) 0.0332(10) Uani 1 1 d . A . 0
H6 H 0.2113 -0.2498 0.8498 0.040 Uiso 1 1 calc R . . 0
C7 C 0.0000 -0.2601(3) 0.7500 0.0341(15) Uani 1 2 d S . . 0
H7 H 0.0000 -0.3002 0.7500 0.041 Uiso 1 2 calc SR A . 0
C8 C 0.0581(5) 0.23947(19) 0.8768(5) 0.0308(10) Uani 1 1 d . A . 0
H8 H 0.0994 0.2191 0.9673 0.037 Uiso 1 1 calc R . . 0
C9 C 0.0602(5) 0.2981(2) 0.8806(5) 0.0310(10) Uani 1 1 d . . . 0
H9 H 0.1030 0.3170 0.9730 0.037 Uiso 1 1 calc R A . 0
C10 C 0.0000 0.3296(3) 0.7500 0.0278(13) Uani 1 2 d S . . 0
C11 C 0.0000 0.3915(3) 0.7500 0.0301(14) Uani 1 2 d S . . 0
C12A C 0.1209(11) 0.4215(4) 0.8247(10) 0.0317(16) Uani 0.545(7) 1 d P A 1 0
H12A H 0.2029 0.4015 0.8782 0.038 Uiso 0.545(7) 1 calc PR A 1 0
C13A C 0.1239(12) 0.4809(4) 0.8224(10) 0.0367(17) Uani 0.545(7) 1 d P A 1 0
H13A H 0.2088 0.5007 0.8693 0.044 Uiso 0.545(7) 1 calc PR A 1 0
C12B C 0.0614(13) 0.4222(5) 0.8818(13) 0.0317(16) Uani 0.455(7) 1 d P A 2 0
H12B H 0.1021 0.4022 0.9733 0.038 Uiso 0.455(7) 1 calc PR A 2 0
C13B C 0.0647(14) 0.4806(5) 0.8833(13) 0.0367(17) Uani 0.455(7) 1 d P A 2 0
H13B H 0.1100 0.5003 0.9734 0.044 Uiso 0.455(7) 1 calc PR A 2 0
C14 C 0.0000 0.5104(3) 0.7500 0.0352(16) Uani 1 2 d S . . 0
H14 H 0.0000 0.5505 0.7500 0.042 Uiso 1 2 calc SR A 1 0
O1 O 0.5000 0.1235(2) 0.7500 0.0476(14) Uani 1 2 d S . . 2
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'
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Pt1 N1 180.0 . .
N2 Pt1 Cl1 89.45(3) . 2_556
N1 Pt1 Cl1 90.55(3) . 2_556
N2 Pt1 Cl1 89.45(3) . .
N1 Pt1 Cl1 90.55(3) . .
Cl1 Pt1 Cl1 178.90(6) 2_556 .
C1A N1 C1A 119.7(11) 2_556 .
C1A N1 C1B 27.3(6) 2_556 2_556
C1A N1 C1B 110.9(6) . 2_556
C1A N1 C1B 110.9(6) 2_556 .
C1A N1 C1B 27.3(6) . .
C1B N1 C1B 116.0(13) 2_556 .
C1A N1 Pt1 120.1(5) 2_556 .
C1A N1 Pt1 120.1(5) . .
C1B N1 Pt1 122.0(7) 2_556 .
C1B N1 Pt1 122.0(7) . .
C8 N2 C8 119.0(5) . 2_556
C8 N2 Pt1 120.5(3) . .
C8 N2 Pt1 120.5(3) 2_556 .
N1 C1A C2A 121.7(11) . .
N1 C1A H1A 119.1 . .
C2A C1A H1A 119.1 . .
C1A C2A C3 120.3(11) . .
C1A C2A H2A 119.9 . .
C3 C2A H2A 119.9 . .
C2B C1B N1 124.0(14) . .
C2B C1B H1B 118.0 . .
N1 C1B H1B 118.0 . .
C1B C2B C3 118.5(14) . .
C1B C2B H2B 120.8 . .
C3 C2B H2B 120.8 . .
C2A C3 C2A 116.3(12) . 2_556
C2A C3 C2B 26.0(5) . .
C2A C3 C2B 111.2(6) 2_556 .
C2A C3 C2B 111.2(6) . 2_556
C2A C3 C2B 26.0(5) 2_556 2_556
C2B C3 C2B 118.8(14) . 2_556
C2A C3 C4 121.9(6) . .
C2A C3 C4 121.9(6) 2_556 .
C2B C3 C4 120.6(7) . .
C2B C3 C4 120.6(7) 2_556 .
C5 C4 C5 118.3(6) 2_556 .
C5 C4 C3 120.9(3) 2_556 .
C5 C4 C3 120.9(3) . .
C6 C5 C4 120.2(5) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 121.7(5) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C6 C7 C6 117.9(6) . 2_556
C6 C7 H7 121.0 . .
C6 C7 H7 121.0 2_556 .
N2 C8 C9 122.0(4) . .
N2 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
C8 C9 C10 120.9(5) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C9 C10 C9 115.4(6) 2_556 .
C9 C10 C11 122.3(3) 2_556 .
C9 C10 C11 122.3(3) . .
C12A C11 C12A 118.7(9) . 2_556
C12A C11 C12B 34.3(5) . .
C12A C11 C12B 107.2(7) 2_556 .
C12A C11 C12B 107.2(7) . 2_556
C12A C11 C12B 34.3(5) 2_556 2_556
C12B C11 C12B 117.5(10) . 2_556
C12A C11 C10 120.7(5) . .
C12A C11 C10 120.7(5) 2_556 .
C12B C11 C10 121.3(5) . .
C12B C11 C10 121.3(5) 2_556 .
C11 C12A C13A 121.3(9) . .
C11 C12A H12A 119.3 . .
C13A C12A H12A 119.3 . .
C14 C13A C12A 119.1(9) . .
C14 C13A H13A 120.4 . .
C12A C13A H13A 120.4 . .
C13B C12B C11 122.1(10) . .
C13B C12B H12B 118.9 . .
C11 C12B H12B 118.9 . .
C12B C13B C14 119.2(10) . .
C12B C13B H13B 120.4 . .
C14 C13B H13B 120.4 . .
C13A C14 C13A 120.3(9) 2_556 .
C13A C14 C13B 35.1(5) 2_556 2_556
C13A C14 C13B 108.6(7) . 2_556
C13A C14 C13B 108.6(7) 2_556 .
C13A C14 C13B 35.1(5) . .
C13B C14 C13B 119.8(10) 2_556 .
C13A C14 H14 119.9 2_556 .
C13A C14 H14 119.9 . .
C13B C14 H14 120.1 2_556 .
C13B C14 H14 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N2 2.021(5) .
Pt1 N1 2.032(5) .
Pt1 Cl1 2.3034(12) 2_556
Pt1 Cl1 2.3034(12) .
N1 C1A 1.335(14) 2_556
N1 C1A 1.335(14) .
N1 C1B 1.374(17) 2_556
N1 C1B 1.374(17) .
N2 C8 1.332(5) .
N2 C8 1.332(5) 2_556
C1A C2A 1.385(18) .
C1A H1A 0.9500 .
C2A C3 1.405(14) .
C2A H2A 0.9500 .
C1B C2B 1.35(2) .
C1B H1B 0.9500 .
C2B C3 1.409(17) .
C2B H2B 0.9500 .
C3 C2A 1.405(14) 2_556
C3 C2B 1.409(17) 2_556
C3 C4 1.489(8) .
C4 C5 1.405(6) 2_556
C4 C5 1.405(6) .
C5 C6 1.381(7) .
C5 H5 0.9500 .
C6 C7 1.388(6) .
C6 H6 0.9500 .
C7 C6 1.388(6) 2_556
C7 H7 0.9500 .
C8 C9 1.388(6) .
C8 H8 0.9500 .
C9 C10 1.400(6) .
C9 H9 0.9500 .
C10 C9 1.400(6) 2_556
C10 C11 1.465(9) .
C11 C12A 1.395(10) .
C11 C12A 1.395(10) 2_556
C11 C12B 1.399(11) .
C11 C12B 1.399(11) 2_556
C12A C13A 1.406(13) .
C12A H12A 0.9500 .
C13A C14 1.404(11) .
C13A H13A 0.9500 .
C12B C13B 1.385(16) .
C12B H12B 0.9500 .
C13B C14 1.407(12) .
C13B H13B 0.9500 .
C14 C13A 1.404(11) 2_556
C14 C13B 1.407(12) 2_556
C14 H14 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O1 0.95 1.81 2.759(8) 180.0 3_445
C14 H14 O1 0.95 1.73 2.679(8) 180.0 3_455
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Pt1 N1 C1A 63(100) . 2_556
Cl1 Pt1 N1 C1A -113.7(6) 2_556 2_556
Cl1 Pt1 N1 C1A 66.3(6) . 2_556
N2 Pt1 N1 C1A -117(100) . .
Cl1 Pt1 N1 C1A 66.3(6) 2_556 .
Cl1 Pt1 N1 C1A -113.7(6) . .
N2 Pt1 N1 C1B 31(100) . 2_556
Cl1 Pt1 N1 C1B -145.6(7) 2_556 2_556
Cl1 Pt1 N1 C1B 34.4(7) . 2_556
N2 Pt1 N1 C1B -149(100) . .
Cl1 Pt1 N1 C1B 34.4(7) 2_556 .
Cl1 Pt1 N1 C1B -145.6(7) . .
N1 Pt1 N2 C8 107(100) . .
Cl1 Pt1 N2 C8 -77.1(2) 2_556 .
Cl1 Pt1 N2 C8 102.9(2) . .
N1 Pt1 N2 C8 -73(100) . 2_556
Cl1 Pt1 N2 C8 102.9(2) 2_556 2_556
Cl1 Pt1 N2 C8 -77.1(2) . 2_556
C1A N1 C1A C2A -1.0(7) 2_556 .
C1B N1 C1A C2A 27.6(11) 2_556 .
C1B N1 C1A C2A -79(2) . .
Pt1 N1 C1A C2A 179.0(7) . .
N1 C1A C2A C3 2.1(14) . .
C1A N1 C1B C2B -31.9(13) 2_556 .
C1A N1 C1B C2B 83(2) . .
C1B N1 C1B C2B -2.6(9) 2_556 .
Pt1 N1 C1B C2B 177.4(9) . .
N1 C1B C2B C3 5.0(18) . .
C1A C2A C3 C2A -1.0(7) . 2_556
C1A C2A C3 C2B 84(3) . .
C1A C2A C3 C2B -28.9(10) . 2_556
C1A C2A C3 C4 179.0(7) . .
C1B C2B C3 C2A -82(2) . .
C1B C2B C3 C2A 25.2(12) . 2_556
C1B C2B C3 C2B -2.4(8) . 2_556
C1B C2B C3 C4 177.6(8) . .
C2A C3 C4 C5 143.1(6) . 2_556
C2A C3 C4 C5 -36.9(6) 2_556 2_556
C2B C3 C4 C5 173.6(7) . 2_556
C2B C3 C4 C5 -6.4(7) 2_556 2_556
C2A C3 C4 C5 -36.9(6) . .
C2A C3 C4 C5 143.1(6) 2_556 .
C2B C3 C4 C5 -6.4(7) . .
C2B C3 C4 C5 173.6(7) 2_556 .
C5 C4 C5 C6 0.8(3) 2_556 .
C3 C4 C5 C6 -179.2(3) . .
C4 C5 C6 C7 -1.7(7) . .
C5 C6 C7 C6 0.9(3) . 2_556
C8 N2 C8 C9 -0.1(3) 2_556 .
Pt1 N2 C8 C9 179.9(3) . .
N2 C8 C9 C10 0.3(7) . .
C8 C9 C10 C9 -0.1(3) . 2_556
C8 C9 C10 C11 179.9(3) . .
C9 C10 C11 C12A -139.5(5) 2_556 .
C9 C10 C11 C12A 40.5(5) . .
C9 C10 C11 C12A 40.5(5) 2_556 2_556
C9 C10 C11 C12A -139.5(5) . 2_556
C9 C10 C11 C12B -179.7(6) 2_556 .
C9 C10 C11 C12B 0.3(6) . .
C9 C10 C11 C12B 0.3(6) 2_556 2_556
C9 C10 C11 C12B -179.7(6) . 2_556
C12A C11 C12A C13A -1.6(6) 2_556 .
C12B C11 C12A C13A -80.0(13) . .
C12B C11 C12A C13A 33.7(9) 2_556 .
C10 C11 C12A C13A 178.4(6) . .
C11 C12A C13A C14 3.2(12) . .
C12A C11 C12B C13B 79.2(14) . .
C12A C11 C12B C13B -36.7(12) 2_556 .
C12B C11 C12B C13B -1.1(9) 2_556 .
C10 C11 C12B C13B 178.9(9) . .
C11 C12B C13B C14 2.2(17) . .
C12A C13A C14 C13A -1.6(6) . 2_556
C12A C13A C14 C13B -38.2(9) . 2_556
C12A C13A C14 C13B 77.5(13) . .
C12B C13B C14 C13A 35.6(12) . 2_556
C12B C13B C14 C13A -80.9(14) . .
C12B C13B C14 C13B -1.1(8) . 2_556
