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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/17/8101758.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_8101758
loop_
_publ_author_name
'E. Horn'
'A. Horiuchi'
'M. Yamanaka'
'M. Murakami'
'C. A. Horiuchi'
_publ_section_title
;
Crystal structure of cis-dichlorobis(5-methyl-isoxazole)platinum(II), 
PtCl₂(C₄H₅NO)₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              239
_journal_page_last               240
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         PtCl~2~(C~4~H~5~NO)~2~
_chemical_formula_sum            'C8 H10 Cl2 N2 O2 Pt'
_chemical_formula_weight         432.18
_chemical_name_systematic
' cis-dichlorobis(5-methylisoxazole)platinum(II)'
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.1012(9)
_cell_length_b                   21.113(2)
_cell_length_c                   14.014(2)
_cell_measurement_temperature    273.2
_cell_volume                     2397.0(5)
_computing_cell_refinement       'Bruker Software, SAINT-plus'
_computing_data_collection       'Bruker AXS Smart Apex CCD Diffractometer'
_computing_data_reduction        'Bruker Software, SAINT-plus'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.3346
_diffrn_measured_fraction_theta_max 1.3346
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14768
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_exptl_absorpt_coefficient_mu    12.088
_exptl_absorpt_correction_type   'SADABS [2]'
_exptl_crystal_colour            yellow'
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.72
_refine_diff_density_min         -1.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.079
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1929
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.0038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0402
_reflns_number_gt                1929
_reflns_number_total             3978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1504.cff
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               8101758
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,-z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt(1) Pt 0.07308(5) 0.11575(2) 0.02185(3) 0.03835(10) Uani 1 8 e d . . .
Cl(1) Cl -0.1493(4) 0.1639(2) -0.0471(2) 0.0604(10) Uani 1 8 e d . . .
Cl(2) Cl 0.1059(4) 0.0537(2) -0.1103(2) 0.0603(10) Uani 1 8 e d . . .
O(1) O 0.078(1) 0.1501(3) 0.2251(5) 0.044(2) Uani 1 8 e d . . .
O(2) O 0.3973(9) 0.1057(3) 0.1147(5) 0.044(2) Uani 1 8 e d . . .
N(1) N 0.047(1) 0.1728(5) 0.1349(7) 0.050(3) Uani 1 8 e d . . .
N(2) N 0.263(1) 0.0706(4) 0.0821(6) 0.041(2) Uani 1 8 e d . . .
C(1) C 0.051(2) 0.1978(6) 0.2864(8) 0.049(3) Uani 1 8 e d . . .
C(2) C 0.007(3) 0.2489(8) 0.2412(9) 0.096(6) Uani 1 8 e d . . .
C(3) C 0.005(3) 0.2321(7) 0.146(1) 0.095(6) Uani 1 8 e d . . .
C(4) C 0.077(2) 0.1833(7) 0.3872(9) 0.063(4) Uani 1 8 e d . . .
C(5) C 0.513(1) 0.0646(6) 0.1470(8) 0.043(3) Uani 1 8 e d . . .
C(6) C 0.456(2) 0.0051(6) 0.135(1) 0.056(4) Uani 1 8 e d . . .
C(7) C 0.300(2) 0.0119(6) 0.0935(10) 0.053(4) Uani 1 8 e d . . .
C(8) C 0.667(1) 0.0914(6) 0.1849(9) 0.054(4) Uani 1 8 e d . . .
H(1) H -0.0231 0.2944 0.2716 0.1155 Uiso 1 8 e calc . . .
H(2) H -0.0266 0.2637 0.0882 0.1149 Uiso 1 8 e calc . . .
H(3) H 0.0028 0.1495 0.4064 0.0758 Uiso 1 8 e calc . . .
H(4) H 0.1900 0.1701 0.3970 0.0758 Uiso 1 8 e calc . . .
H(5) H 0.0545 0.2207 0.4251 0.0758 Uiso 1 8 e calc . . .
H(6) H 0.5170 -0.0385 0.1546 0.0675 Uiso 1 8 e calc . . .
H(7) H 0.2212 -0.0270 0.0734 0.0637 Uiso 1 8 e calc . . .
H(8) H 0.7386 0.0573 0.2059 0.0647 Uiso 1 8 e calc . . .
H(9) H 0.7219 0.1156 0.1354 0.0647 Uiso 1 8 e calc . . .
H(10) H 0.6422 0.1188 0.2384 0.0647 Uiso 1 8 e calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pt Pt -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl(1) Pt(1) Cl(2) 90.2(1) . . . yes
Cl(1) Pt(1) N(1) 89.1(3) . . . yes
Cl(1) Pt(1) N(2) 177.8(3) . . . yes
Cl(2) Pt(1) N(1) 177.9(3) . . . yes
Cl(2) Pt(1) N(2) 88.8(3) . . . yes
N(1) Pt(1) N(2) 91.9(4) . . . yes
N(1) O(1) C(1) 107.4(8) . . . yes
N(2) O(2) C(5) 108.0(8) . . . yes
Pt(1) N(1) O(1) 120.0(7) . . . yes
Pt(1) N(1) C(3) 134.2(9) . . . yes
O(1) N(1) C(3) 105.8(10) . . . yes
Pt(1) N(2) O(2) 119.1(6) . . . yes
Pt(1) N(2) C(7) 133.9(8) . . . yes
O(2) N(2) C(7) 106.8(9) . . . yes
O(1) C(1) C(2) 110(1) . . . yes
O(1) C(1) C(4) 116(1) . . . yes
C(2) C(1) C(4) 133(1) . . . yes
C(1) C(2) C(3) 105(1) . . . yes
N(1) C(3) C(2) 110(1) . . . yes
O(2) C(5) C(6) 108(1) . . . yes
O(2) C(5) C(8) 117(1) . . . yes
C(6) C(5) C(8) 133(1) . . . yes
C(5) C(6) C(7) 105(1) . . . yes
N(2) C(7) C(6) 111(1) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt(1) Cl(1) 2.285(3) . . yes
Pt(1) Cl(2) 2.287(3) . . yes
Pt(1) N(1) 2.003(10) . . yes
Pt(1) N(2) 1.999(9) . . yes
O(1) N(1) 1.38(1) . . yes
O(1) C(1) 1.34(1) . . yes
O(2) N(2) 1.40(1) . . yes
O(2) C(5) 1.36(1) . . yes
N(1) C(3) 1.31(2) . . yes
N(2) C(7) 1.29(1) . . yes
C(1) C(2) 1.30(2) . . yes
C(1) C(4) 1.46(2) . . yes
C(2) C(3) 1.38(2) . . yes
C(5) C(6) 1.35(2) . . yes
C(5) C(8) 1.47(2) . . yes
C(6) C(7) 1.40(2) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(2) C(5) 3.55(1) . 7_554 ?
Cl(2) C(7) 3.58(1) . 5_555 ?
O(1) C(8) 3.60(1) . 1_455 ?
O(2) C(3) 3.55(2) . 2_555 ?
O(2) C(4) 3.59(1) . 7_554 ?
N(1) C(8) 3.60(2) . 1_455 ?
