#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:05:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179951 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/46/7024633.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_7024633
loop_
_publ_author_name
'Adams, Christopher J.'
'Haddow, Mairi F.'
'Hughes, Robert J. I.'
'Kurawa, Mukhtar A.'
'Orpen, A. Guy'
_publ_section_title
;
 Coordination chemistry of platinum and palladium in the solid-state:
 synthesis of imidazole and pyrazole complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3714
_journal_page_last               3724
_journal_paper_doi               10.1039/b919665j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C6 H8 Cl2 N4 Pt'
_chemical_formula_weight         402.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.583(8)
_cell_angle_beta                 98.669(7)
_cell_angle_gamma                99.749(8)
_cell_formula_units_Z            8
_cell_length_a                   11.0643(15)
_cell_length_b                   13.1094(17)
_cell_length_c                   14.912(2)
_cell_measurement_reflns_used    4985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.323.32
_cell_volume                     2095.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9564
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    13.865
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         5.284
_refine_diff_density_min         -5.461
_refine_diff_density_rms         0.722
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0745
_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)+(0.1826P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2583
_reflns_number_gt                6874
_reflns_number_total             9564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919665j.txt
_cod_data_source_block           beta-11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.15225(6) 0.13444(5) 0.53578(4) 0.0204(2) Uani 1 1 d .
Pt2 Pt 0.84379(6) 0.36878(5) -0.03819(4) 0.0192(2) Uani 1 1 d .
Pt3 Pt 0.40426(6) 0.33698(5) 0.49856(4) 0.0195(2) Uani 1 1 d .
Pt4 Pt 0.64460(6) 0.11914(5) -0.03875(4) 0.0174(2) Uani 1 1 d .
Cl1 Cl 0.3067(4) 0.0368(4) 0.5611(3) 0.0252(9) Uani 1 1 d .
Cl2 Cl 0.1031(5) 0.0609(4) 0.3865(3) 0.0321(11) Uani 1 1 d .
Cl3 Cl 1.0207(4) 0.3093(4) 0.0187(3) 0.0269(10) Uani 1 1 d .
Cl4 Cl 0.8610(4) 0.3095(3) -0.1847(3) 0.0219(8) Uani 1 1 d .
Cl5 Cl 0.3478(4) 0.4542(4) 0.5999(3) 0.0279(10) Uani 1 1 d .
Cl6 Cl 0.5403(4) 0.2840(4) 0.6111(3) 0.0248(9) Uani 1 1 d .
Cl7 Cl 0.4955(4) 0.1995(4) 0.0139(3) 0.0236(9) Uani 1 1 d .
Cl8 Cl 0.5661(4) 0.1390(3) -0.1869(3) 0.0216(8) Uani 1 1 d .
N1 N 0.0208(14) 0.2197(12) 0.5142(10) 0.024(3) Uani 1 1 d .
N2 N -0.1028(17) 0.1758(14) 0.4971(16) 0.051(6) Uani 1 1 d .
H12A H -0.1320 0.1085 0.4920 0.062 Uiso 1 1 calc R
N3 N 0.1838(14) 0.1919(12) 0.6696(10) 0.026(3) Uani 1 1 d .
N4 N 0.3005(14) 0.2178(11) 0.7215(10) 0.023(3) Uani 1 1 d .
H14A H 0.3709 0.2189 0.7006 0.028 Uiso 1 1 calc R
N5 N 0.8241(14) 0.4174(10) 0.0890(9) 0.020(3) Uani 1 1 d .
N6 N 0.9074(18) 0.4955(13) 0.1452(11) 0.039(4) Uani 1 1 d .
H6A H 0.9737 0.5329 0.1301 0.046 Uiso 1 1 calc R
N7 N 0.6990(15) 0.4302(12) -0.0846(10) 0.024(3) Uani 1 1 d .
N8 N 0.6124(14) 0.3953(14) -0.1601(11) 0.033(4) Uani 1 1 d .
H8A H 0.6078 0.3351 -0.1922 0.040 Uiso 1 1 calc R
N9 N 0.4501(16) 0.2413(11) 0.4036(10) 0.027(4) Uani 1 1 d .
N10 N 0.4402(15) 0.1390(13) 0.4036(11) 0.029(4) Uani 1 1 d .
H16B H 0.4213 0.1048 0.4495 0.035 Uiso 1 1 calc R
N11 N 0.2901(15) 0.3775(12) 0.3978(11) 0.028(4) Uani 1 1 d .
N12 N 0.2908(18) 0.4755(14) 0.3792(12) 0.042(5) Uani 1 1 d .
H10A H 0.3390 0.5298 0.4126 0.050 Uiso 1 1 calc R
N13 N 0.7174(13) 0.0999(11) 0.0894(10) 0.020(3) Uani 1 1 d .
N14 N 0.8210(15) 0.1503(14) 0.1414(12) 0.034(4) Uani 1 1 d .
H4B H 0.8744 0.2000 0.1248 0.041 Uiso 1 1 calc R
N15 N 0.7687(13) 0.0410(10) -0.0806(9) 0.016(3) Uani 1 1 d .
C22 C 0.797(2) -0.0516(16) -0.0564(17) 0.044(6) Uani 1 1 d .
H39A H 0.7617 -0.0918 -0.0135 0.053 Uiso 1 1 calc R
C1 C -0.173(2) 0.249(2) 0.489(2) 0.063(8) Uani 1 1 d .
H38A H -0.2609 0.2359 0.4770 0.076 Uiso 1 1 calc R
C2 C -0.097(2) 0.347(2) 0.5014(17) 0.048(6) Uani 1 1 d .
H37A H -0.1187 0.4137 0.4982 0.057 Uiso 1 1 calc R
C3 C 0.0213(18) 0.3184(18) 0.5200(16) 0.039(5) Uani 1 1 d .
H36A H 0.0960 0.3686 0.5357 0.047 Uiso 1 1 calc R
C4 C 0.1022(18) 0.2027(14) 0.7229(13) 0.028(4) Uani 1 1 d .
H4A H 0.0144 0.1917 0.7054 0.033 Uiso 1 1 calc R
C5 C 0.1699(17) 0.2337(16) 0.8114(13) 0.029(4) Uani 1 1 d .
H5A H 0.1363 0.2473 0.8651 0.035 Uiso 1 1 calc R
C6 C 0.2907(17) 0.2404(14) 0.8056(12) 0.025(4) Uani 1 1 d .
H3A H 0.3578 0.2588 0.8552 0.030 Uiso 1 1 calc R
C7 C 0.7432(17) 0.3771(16) 0.1384(14) 0.032(5) Uani 1 1 d .
H33A H 0.6787 0.3185 0.1184 0.038 Uiso 1 1 calc R
C8 C 0.766(3) 0.4329(16) 0.2238(16) 0.049(7) Uani 1 1 d .
H20A H 0.7183 0.4226 0.2712 0.058 Uiso 1 1 calc R
C9 C 0.870(2) 0.5047(18) 0.2267(14) 0.041(6) Uani 1 1 d .
H21A H 0.9099 0.5534 0.2776 0.049 Uiso 1 1 calc R
C10 C 0.6730(18) 0.5249(16) -0.0587(14) 0.030(4) Uani 1 1 d .
H22A H 0.7193 0.5713 -0.0083 0.036 Uiso 1 1 calc R
C11 C 0.569(2) 0.5453(18) -0.1160(15) 0.046(6) Uani 1 1 d .
H34A H 0.5310 0.6047 -0.1109 0.055 Uiso 1 1 calc R
C12 C 0.5343(19) 0.4609(16) -0.1812(14) 0.035(5) Uani 1 1 d .
H19A H 0.4680 0.4510 -0.2314 0.041 Uiso 1 1 calc R
C13 C 0.208(2) 0.4825(18) 0.3023(15) 0.040(5) Uani 1 1 d .
H35A H 0.1954 0.5434 0.2745 0.048 Uiso 1 1 calc R
C14 C 0.146(2) 0.379(2) 0.2737(14) 0.050(7) Uani 1 1 d .
H11A H 0.0822 0.3550 0.2227 0.060 Uiso 1 1 calc R
C15 C 0.1982(19) 0.3199(17) 0.3346(15) 0.039(5) Uani 1 1 d .
H10B H 0.1727 0.2468 0.3330 0.046 Uiso 1 1 calc R
C16 C 0.480(2) 0.2592(18) 0.3228(15) 0.043(6) Uani 1 1 d .
H30A H 0.4920 0.3257 0.3009 0.051 Uiso 1 1 calc R
C17 C 0.491(2) 0.169(2) 0.2757(14) 0.046(6) Uani 1 1 d .
H29A H 0.5150 0.1614 0.2174 0.055 Uiso 1 1 calc R
C18 C 0.462(2) 0.0952(17) 0.3276(13) 0.040(5) Uani 1 1 d .
H40A H 0.4571 0.0227 0.3123 0.048 Uiso 1 1 calc R
C19 C 0.6628(17) 0.0311(15) 0.1369(13) 0.029(4) Uani 1 1 d .
H16A H 0.5872 -0.0164 0.1149 0.034 Uiso 1 1 calc R
C20 C 0.729(2) 0.0375(19) 0.2214(14) 0.041(5) Uani 1 1 d .
H15A H 0.7090 -0.0025 0.2692 0.049 Uiso 1 1 calc R
C21 C 0.8329(18) 0.1136(16) 0.2248(11) 0.028(4) Uani 1 1 d .
H14B H 0.8988 0.1359 0.2747 0.033 Uiso 1 1 calc R
N16 N 0.8450(16) 0.0714(11) -0.1402(9) 0.027(4) Uani 1 1 d .
H2A H 0.8452 0.1292 -0.1663 0.033 Uiso 1 1 calc R
C23 C 0.8888(18) -0.0768(16) -0.1062(15) 0.036(5) Uani 1 1 d .
H25A H 0.9231 -0.1385 -0.1060 0.043 Uiso 1 1 calc R
C24 C 0.918(2) 0.0059(17) -0.1550(15) 0.041(5) Uani 1 1 d .
H24A H 0.9805 0.0139 -0.1926 0.050 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Pt1 N3 88.5(6) . .
N1 Pt1 Cl2 90.6(5) . .
N3 Pt1 Cl2 175.5(5) . .
N1 Pt1 Cl1 179.4(4) . 1
N3 Pt1 Cl1 91.3(4) . 1
Cl2 Pt1 Cl1 89.67(16) . 1
N1 Pt1 Cl1 179.4(4) . .
N3 Pt1 Cl1 91.3(4) . .
Cl2 Pt1 Cl1 89.67(16) . .
N7 Pt2 N5 88.6(6) . .
N7 Pt2 Cl3 175.8(4) . 1
N5 Pt2 Cl3 90.1(4) . 1
N7 Pt2 Cl3 175.8(4) . .
N5 Pt2 Cl3 90.1(4) . .
N7 Pt2 Cl4 90.8(4) . 1
N5 Pt2 Cl4 178.3(4) . 1
Cl3 Pt2 Cl4 90.58(15) 1 1
Cl3 Pt2 Cl4 90.58(15) . 1
N7 Pt2 Cl4 90.8(4) . .
N5 Pt2 Cl4 178.3(4) . .
Cl3 Pt2 Cl4 90.58(15) 1 .
Cl3 Pt2 Cl4 90.58(15) . .
N11 Pt3 N9 86.2(6) . .
N11 Pt3 Cl5 90.2(5) . .
N9 Pt3 Cl5 176.0(4) . .
N11 Pt3 Cl6 177.2(5) . 1
N9 Pt3 Cl6 91.0(4) . 1
Cl5 Pt3 Cl6 92.63(15) . 1
N11 Pt3 Cl6 177.2(5) . .
N9 Pt3 Cl6 91.0(4) . .
Cl5 Pt3 Cl6 92.63(15) . .
N15 Pt4 N13 87.2(6) . .
N15 Pt4 Cl8 91.1(4) . 1
N13 Pt4 Cl8 178.3(4) . 1
N15 Pt4 Cl8 91.1(4) . .
N13 Pt4 Cl8 178.3(4) . .
N15 Pt4 Cl7 176.1(4) . .
N13 Pt4 Cl7 90.9(4) . .
Cl8 Pt4 Cl7 90.83(15) 1 .
Cl8 Pt4 Cl7 90.83(15) . .
C3 N1 N2 104.0(16) . .
C3 N1 Pt1 133.8(14) . .
N2 N1 Pt1 121.8(12) . .
C1 N2 N1 110.7(19) . .
C4 N3 N4 108.2(15) . .
C4 N3 Pt1 128.3(13) . .
N4 N3 Pt1 123.4(12) . .
C6 N4 N3 109.4(15) . .
C7 N5 N6 106.8(15) . .
C7 N5 Pt2 128.9(12) . .
N6 N5 Pt2 123.9(12) . .
C9 N6 N5 108.5(18) . .
N8 N7 C10 103.0(15) . .
N8 N7 Pt2 127.5(12) . .
C10 N7 Pt2 128.7(13) . .
C12 N8 N7 113.9(16) . .
C16 N9 N10 103.8(16) . .
C16 N9 Pt3 129.9(13) . .
N10 N9 Pt3 125.7(12) . .
C18 N10 N9 112.0(17) . .
N12 N11 C15 104.6(15) . .
N12 N11 Pt3 124.0(13) . .
C15 N11 Pt3 131.4(13) . .
N11 N12 C13 112.8(18) . .
C19 N13 N14 107.8(15) . .
C19 N13 Pt4 122.8(12) . .
N14 N13 Pt4 129.4(12) . .
N13 N14 C21 109.7(17) . .
N16 N15 C22 105.2(15) . .
N16 N15 Pt4 125.7(10) . .
C22 N15 Pt4 129.1(14) . .
N15 C22 C23 108.1(18) . .
N2 C1 C2 110(2) . .
C1 C2 C3 100.0(19) . .
N1 C3 C2 115(2) . .
N3 C4 C5 106.5(17) . .
C6 C5 C4 107.3(17) . .
N4 C6 C5 108.6(17) . .
N5 C7 C8 109.7(17) . .
C9 C8 C7 106.6(18) . .
N6 C9 C8 108.1(19) . .
N7 C10 C11 111.3(18) . .
C12 C11 C10 105.3(19) . .
N8 C12 C11 106.5(17) . .
N12 C13 C14 104.6(18) . .
C15 C14 C13 105.5(18) . .
N11 C15 C14 112.4(19) . .
N9 C16 C17 110(2) . .
C18 C17 C16 105.8(19) . .
N10 C18 C17 107.8(19) . .
N13 C19 C20 110.3(17) . .
C19 C20 C21 106.5(18) . .
N14 C21 C20 105.7(17) . .
C24 N16 N15 113.0(15) . .
C24 C23 C22 106.0(19) . .
N16 C24 C23 107.5(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 1.984(16) .
Pt1 N3 2.032(15) .
Pt1 Cl2 2.301(4) .
Pt1 Cl1 2.308(4) 1
Pt1 Cl1 2.308(4) .
Pt2 N7 1.971(16) .
Pt2 N5 2.007(14) .
Pt2 Cl3 2.298(4) 1
Pt2 Cl3 2.298(4) .
Pt2 Cl4 2.306(4) 1
Pt2 Cl4 2.306(4) .
Pt3 N11 1.979(14) .
Pt3 N9 1.996(16) .
Pt3 Cl5 2.296(4) .
Pt3 Cl6 2.311(4) 1
Pt3 Cl6 2.311(4) .
Pt4 N15 1.989(15) .
Pt4 N13 2.012(14) .
Pt4 Cl8 2.300(4) 1
Pt4 Cl8 2.300(4) .
Pt4 Cl7 2.301(4) .
N1 C3 1.29(3) .
N1 N2 1.37(2) .
N2 C1 1.33(3) .
N3 C4 1.31(2) .
N3 N4 1.375(19) .
N4 C6 1.29(2) .
N5 C7 1.31(2) .
N5 N6 1.38(2) .
N6 C9 1.35(3) .
N7 N8 1.36(2) .
N7 C10 1.36(3) .
N8 C12 1.34(2) .
N9 C16 1.33(2) .
N9 N10 1.33(2) .
N10 C18 1.30(2) .
N11 N12 1.34(2) .
N11 C15 1.35(2) .
N12 C13 1.37(3) .
N13 C19 1.31(2) .
N13 N14 1.32(2) .
N14 C21 1.36(2) .
N15 N16 1.35(2) .
N15 C22 1.37(2) .
C22 C23 1.41(3) .
C1 C2 1.39(3) .
C2 C3 1.41(3) .
C4 C5 1.41(3) .
C5 C6 1.34(2) .
C7 C8 1.38(3) .
C8 C9 1.35(3) .
C10 C11 1.40(3) .
C11 C12 1.37(3) .
C13 C14 1.42(3) .
C14 C15 1.36(3) .
C16 C17 1.36(3) .
C17 C18 1.32(3) .
C19 C20 1.35(3) .
C20 C21 1.38(3) .
N16 C24 1.30(3) .
C23 C24 1.38(3) .
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
N2 H12A Cl1 0.88 2.46 3.241(18) 148.5 2_556
N4 H14A Cl6 0.88 2.53 3.356(16) 156.1 1
N4 H14A Cl8 0.88 2.92 3.408(15) 116.7 1_556
N8 H8A Cl8 0.88 2.54 3.294(18) 143.7 1
N8 H8A Cl6 0.88 2.91 3.521(16) 128.1 1_554
N10 H16B Cl1 0.88 2.38 3.220(17) 160.0 1
N12 H10A Cl6 0.88 2.65 3.36(2) 138.3 2_666
N14 H4B Cl3 0.88 2.74 3.584(19) 160.2 1
N16 H2A Cl4 0.88 2.38 3.225(14) 160.7 1
