#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:58:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179164 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/25/4312510.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_4312510
loop_
_publ_author_name
'Nadezhda A. Bokach'
'Tatyana B. Pakhomova'
'Vadim Yu. Kukushkin'
'Matti Haukka'
'Armando J. L. Pombeiro'
_publ_section_title
;
 Hydrolytic Metal-Mediated Coupling of Dialkylcyanamides at a Pt(IV)
 Center Giving a New Family of Diimino Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7560
_journal_page_last               7568
_journal_paper_doi               10.1021/ic034800x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C12 H22 Cl4 N4 O Pt'
_chemical_formula_weight         575.23
_chemical_name_common            '[PtCl4{NHC(NC5H10)OC(NC5H10)NH}]'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.322(2)
_cell_length_b                   10.516(2)
_cell_length_c                   15.596(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1818.7(6)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL v.6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23411
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    8.308
_exptl_absorpt_correction_T_max  0.14831
_exptl_absorpt_correction_T_min  0.06340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Xprep in Shelxtl v.6.12 (Bruker AXS, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.303
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0198P)²+4.2403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                3705
_reflns_number_total             4129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034800xsi20030710_115442_4.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4312510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.5917(3) 0.0792(3) 0.8076(2) 0.0219(7) Uani 1 1 d . . .
C3 C 0.3749(3) 0.1038(4) 0.7917(3) 0.0308(9) Uani 1 1 d . . .
H3A H 0.3966 0.1222 0.8552 0.037 Uiso 1 1 calc R . .
H3B H 0.3336 0.0203 0.7840 0.037 Uiso 1 1 calc R . .
C4 C 0.2906(3) 0.2059(4) 0.7463(3) 0.0310(9) Uani 1 1 d . . .
H4A H 0.2148 0.2043 0.7688 0.037 Uiso 1 1 calc R . .
H4B H 0.3284 0.2904 0.7599 0.037 Uiso 1 1 calc R . .
C5 C 0.2620(3) 0.1866(5) 0.6482(3) 0.0349(9) Uani 1 1 d . . .
H5A H 0.2075 0.2548 0.6199 0.042 Uiso 1 1 calc R . .
H5B H 0.2209 0.1039 0.6339 0.042 Uiso 1 1 calc R . .
C6 C 0.3792(3) 0.1893(4) 0.6148(3) 0.0320(9) Uani 1 1 d . . .
H6A H 0.3616 0.1756 0.5507 0.038 Uiso 1 1 calc R . .
H6B H 0.4174 0.2739 0.6265 0.038 Uiso 1 1 calc R . .
C7 C 0.4657(3) 0.0877(4) 0.6585(2) 0.0256(8) Uani 1 1 d . . .
H7A H 0.4325 0.0027 0.6401 0.031 Uiso 1 1 calc R . .
H7B H 0.5437 0.0967 0.6396 0.031 Uiso 1 1 calc R . .
C2 C 0.8027(3) 0.0610(3) 0.7967(2) 0.0202(7) Uani 1 1 d . . .
C8 C 0.8050(3) 0.0406(4) 0.6384(2) 0.0260(8) Uani 1 1 d . . .
H8A H 0.8277 0.1188 0.6103 0.031 Uiso 1 1 calc R . .
H8B H 0.7161 0.0394 0.6314 0.031 Uiso 1 1 calc R . .
C9 C 0.8457(4) -0.0753(4) 0.5940(2) 0.0301(8) Uani 1 1 d . . .
H9A H 0.8118 -0.1527 0.6159 0.036 Uiso 1 1 calc R . .
H9B H 0.8137 -0.0697 0.5301 0.036 Uiso 1 1 calc R . .
C10 C 0.9819(4) -0.0869(4) 0.6104(3) 0.0351(10) Uani 1 1 d . . .
H10A H 1.0157 -0.0159 0.5813 0.042 Uiso 1 1 calc R . .
H10B H 1.0044 -0.1677 0.5853 0.042 Uiso 1 1 calc R . .
C11 C 1.0343(4) -0.0837(4) 0.7085(3) 0.0303(9) Uani 1 1 d . . .
H11A H 1.0071 -0.1596 0.7367 0.036 Uiso 1 1 calc R . .
H11B H 1.1235 -0.0858 0.7185 0.036 Uiso 1 1 calc R . .
C12 C 0.9941(3) 0.0352(4) 0.7489(2) 0.0245(7) Uani 1 1 d . . .
H12A H 1.0271 0.0353 0.8127 0.029 Uiso 1 1 calc R . .
H12B H 1.0257 0.1110 0.7233 0.029 Uiso 1 1 calc R . .
N1 N 0.6098(3) 0.0487(3) 0.88986(19) 0.0228(6) Uani 1 1 d . . .
N3 N 0.4858(3) 0.0982(3) 0.7552(2) 0.0246(7) Uani 1 1 d . . .
N2 N 0.8461(3) 0.0556(3) 0.88037(18) 0.0214(6) Uani 1 1 d . . .
N4 N 0.8615(3) 0.0417(3) 0.73303(18) 0.0225(6) Uani 1 1 d . . .
O1 O 0.6852(2) 0.0968(2) 0.76561(15) 0.0218(5) Uani 1 1 d . . .
Cl1 Cl 0.93715(7) 0.17048(9) 1.06363(5) 0.02408(17) Uani 1 1 d . . .
Cl2 Cl 0.64177(8) 0.15964(9) 1.07526(6) 0.02562(18) Uani 1 1 d . . .
Cl3 Cl 0.78612(8) -0.09550(8) 1.03408(5) 0.02405(18) Uani 1 1 d . . .
Cl4 Cl 0.72770(8) 0.30947(8) 0.91466(6) 0.02628(18) Uani 1 1 d . . .
Pt1 Pt 0.758054(11) 0.106788(12) 0.974285(8) 0.01834(5) Uani 1 1 d . . .
H1 H 0.5406 0.0234 0.9110 0.050 Uiso 1 1 d . . .
H2 H 0.9191 0.0170 0.8952 0.050 Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
N1 C1 N3 126.2(3) . . ?
N1 C1 O1 121.6(3) . . ?
N3 C1 O1 112.1(3) . . ?
N3 C3 C4 110.6(3) . . ?
N3 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 111.3(3) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 108.7(3) . . ?
C4 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C7 C6 C5 111.2(3) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 C6 111.0(3) . . ?
N3 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C2 N4 127.2(3) . . ?
N2 C2 O1 120.6(3) . . ?
N4 C2 O1 112.1(3) . . ?
N4 C8 C9 110.5(3) . . ?
N4 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N4 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 112.3(3) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 110.1(3) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 110.3(3) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N4 C12 C11 110.6(3) . . ?
N4 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C1 N1 Pt1 121.2(2) . . ?
C1 N1 H1 115.9 . . ?
Pt1 N1 H1 119.9 . . ?
C1 N3 C3 120.1(3) . . ?
C1 N3 C7 123.5(3) . . ?
C3 N3 C7 115.2(3) . . ?
C2 N2 Pt1 125.4(2) . . ?
C2 N2 H2 114.5 . . ?
Pt1 N2 H2 119.7 . . ?
C2 N4 C12 122.2(3) . . ?
C2 N4 C8 124.6(3) . . ?
C12 N4 C8 112.7(3) . . ?
C1 O1 C2 125.7(3) . . ?
N2 Pt1 N1 84.98(12) . . ?
N2 Pt1 Cl2 175.21(9) . . ?
N1 Pt1 Cl2 90.23(9) . . ?
N2 Pt1 Cl1 90.75(9) . . ?
N1 Pt1 Cl1 175.73(9) . . ?
Cl2 Pt1 Cl1 94.03(4) . . ?
N2 Pt1 Cl3 89.99(9) . . ?
N1 Pt1 Cl3 90.77(9) . . ?
Cl2 Pt1 Cl3 89.84(3) . . ?
Cl1 Pt1 Cl3 89.49(4) . . ?
N2 Pt1 Cl4 90.51(9) . . ?
N1 Pt1 Cl4 88.85(9) . . ?
Cl2 Pt1 Cl4 89.63(3) . . ?
Cl1 Pt1 Cl4 90.93(4) . . ?
Cl3 Pt1 Cl4 179.34(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.298(4) . ?
C1 N3 1.322(5) . ?
C1 O1 1.366(4) . ?
C3 N3 1.481(5) . ?
C3 C4 1.515(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.512(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.521(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.515(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.483(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 N2 1.299(4) . ?
C2 N4 1.318(4) . ?
C2 O1 1.374(4) . ?
C8 N4 1.486(4) . ?
C8 C9 1.519(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.526(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.511(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N4 1.473(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N1 Pt1 2.008(3) . ?
N1 H1 0.9474 . ?
N2 Pt1 2.004(3) . ?
N2 H2 0.9082 . ?
Cl1 Pt1 2.3155(11) . ?
Cl2 Pt1 2.3150(10) . ?
Cl3 Pt1 2.3187(9) . ?
Cl4 Pt1 2.3231(10) . ?
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
N1 H1 Cl2 0.95 2.86 3.720(3) 151.0 3_657
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C3 C4 C5 55.2(4) . . . . ?
C3 C4 C5 C6 -59.0(5) . . . . ?
C4 C5 C6 C7 58.3(5) . . . . ?
C5 C6 C7 N3 -54.0(5) . . . . ?
N4 C8 C9 C10 -53.2(4) . . . . ?
C8 C9 C10 C11 53.8(5) . . . . ?
C9 C10 C11 C12 -55.6(5) . . . . ?
C10 C11 C12 N4 58.0(4) . . . . ?
N3 C1 N1 Pt1 -148.2(3) . . . . ?
O1 C1 N1 Pt1 30.9(5) . . . . ?
N1 C1 N3 C3 8.9(6) . . . . ?
O1 C1 N3 C3 -170.3(3) . . . . ?
N1 C1 N3 C7 -157.6(4) . . . . ?
O1 C1 N3 C7 23.2(5) . . . . ?
C4 C3 N3 C1 140.7(4) . . . . ?
C4 C3 N3 C7 -51.6(4) . . . . ?
C6 C7 N3 C1 -141.6(4) . . . . ?
C6 C7 N3 C3 51.3(4) . . . . ?
N4 C2 N2 Pt1 171.9(3) . . . . ?
O1 C2 N2 Pt1 -4.1(5) . . . . ?
N2 C2 N4 C12 -12.4(6) . . . . ?
O1 C2 N4 C12 163.9(3) . . . . ?
N2 C2 N4 C8 175.6(4) . . . . ?
O1 C2 N4 C8 -8.1(5) . . . . ?
C11 C12 N4 C2 128.6(4) . . . . ?
C11 C12 N4 C8 -58.6(4) . . . . ?
C9 C8 N4 C2 -131.8(4) . . . . ?
C9 C8 N4 C12 55.5(4) . . . . ?
N1 C1 O1 C2 14.1(5) . . . . ?
N3 C1 O1 C2 -166.7(3) . . . . ?
N2 C2 O1 C1 -28.9(5) . . . . ?
N4 C2 O1 C1 154.5(3) . . . . ?
C2 N2 Pt1 N1 31.7(3) . . . . ?
C2 N2 Pt1 Cl2 34.5(13) . . . . ?
C2 N2 Pt1 Cl1 -148.1(3) . . . . ?
C2 N2 Pt1 Cl3 122.4(3) . . . . ?
C2 N2 Pt1 Cl4 -57.1(3) . . . . ?
C1 N1 Pt1 N2 -44.5(3) . . . . ?
C1 N1 Pt1 Cl2 135.8(3) . . . . ?
C1 N1 Pt1 Cl1 -41.0(14) . . . . ?
C1 N1 Pt1 Cl3 -134.4(3) . . . . ?
C1 N1 Pt1 Cl4 46.2(3) . . . . ?
