#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:32:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179185 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/31/4313134.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_4313134
loop_
_publ_author_name
'Mohammed Fettouhi'
'Bassam El Ali'
'Mohammed Morsy'
'Stéphane Golhen'
'Lahcène Ouahab'
'Boris Le Guennic'
'Jean-Yves Saillard'
'Nathalie Daro'
'Jean-Pascal Sutter'
'Edmond Amouyal'
_publ_section_title
;
 Metal-Dependent Ferro- Versus Antiferromagnetic Interactions in Molecular
 Crystals of Square Planar {M(II) Imino-Nitroxide Radical} Complexes (M =
 Pt, Pd)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1316
_journal_page_last               1321
_journal_paper_doi               10.1021/ic0255813
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C12 H16 Cl2 N3 O Pt'
_chemical_formula_weight         484.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.732(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.906(2)
_cell_length_b                   17.872(9)
_cell_length_c                   10.357(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      9.86
_cell_volume                     1463.3(9)
_computing_cell_refinement       'Nonius CAD4'
_computing_data_collection       'Nonius CAD4'
_computing_data_reduction        MolEN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       θ-2θ
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3757
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.27
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.949
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_refine_diff_density_max         2.642
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                2406
_reflns_number_total             3516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255813-2_s1_1.cif
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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_database_code               4313134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -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
Pt Pt 0.73924(3) 0.004915(12) 0.42343(2) 0.04143(11) Uani 1 1 d . . .
Cl1 Cl 0.7660(4) 0.01996(11) 0.20527(19) 0.0717(6) Uani 1 1 d . . .
Cl2 Cl 0.7073(3) 0.13272(10) 0.4373(2) 0.0751(7) Uani 1 1 d . . .
N1 N 0.7262(8) -0.0122(3) 0.6135(6) 0.0443(13) Uani 1 1 d . . .
N2 N 0.7647(7) -0.1060(3) 0.4308(5) 0.0410(13) Uani 1 1 d . . .
N3 N 0.7890(7) -0.2086(3) 0.5531(5) 0.0426(12) Uani 1 1 d . . .
O1 O 0.7985(7) -0.2484(3) 0.6554(4) 0.0591(14) Uani 1 1 d . . .
C1 C 0.6997(10) 0.0409(4) 0.7081(7) 0.057(2) Uani 1 1 d . . .
H1 H 0.6785 0.0900 0.6833 0.069 Uiso 1 1 calc R . .
C2 C 0.7035(11) 0.0241(5) 0.8340(9) 0.069(2) Uani 1 1 d . . .
H2 H 0.6818 0.0614 0.8941 0.083 Uiso 1 1 calc R . .
C3 C 0.7385(11) -0.0466(5) 0.8758(8) 0.071(3) Uani 1 1 d . . .
H3 H 0.7469 -0.0570 0.9637 0.085 Uiso 1 1 calc R . .
C4 C 0.7615(9) -0.1028(4) 0.7858(6) 0.0511(17) Uani 1 1 d . . .
H4 H 0.7794 -0.1521 0.8110 0.061 Uiso 1 1 calc R . .
C5 C 0.7566(8) -0.0828(3) 0.6577(6) 0.0398(14) Uani 1 1 d . . .
C6 C 0.7693(7) -0.1328(3) 0.5491(6) 0.0375(13) Uani 1 1 d . . .
C7 C 0.7823(8) -0.2415(3) 0.4215(6) 0.0403(14) Uani 1 1 d . . .
C8 C 0.7896(8) -0.1682(3) 0.3353(6) 0.0403(14) Uani 1 1 d . . .
C9 C 0.6175(9) -0.2845(4) 0.4118(7) 0.0593(19) Uani 1 1 d . . .
H9A H 0.6161 -0.3228 0.4766 0.089 Uiso 1 1 calc R . .
H9B H 0.6074 -0.3069 0.3278 0.089 Uiso 1 1 calc R . .
H9C H 0.5245 -0.2509 0.4247 0.089 Uiso 1 1 calc R . .
C10 C 0.9326(9) -0.2946(4) 0.4072(7) 0.061(2) Uani 1 1 d . . .
H10A H 1.0358 -0.2678 0.4241 0.091 Uiso 1 1 calc R . .
H10B H 0.9338 -0.3141 0.3209 0.091 Uiso 1 1 calc R . .
H10C H 0.9225 -0.3350 0.4675 0.091 Uiso 1 1 calc R . .
C11 C 0.6572(11) -0.1666(4) 0.2307(7) 0.071(2) Uani 1 1 d . . .
H11A H 0.5472 -0.1639 0.2687 0.107 Uiso 1 1 calc R . .
H11B H 0.6650 -0.2113 0.1796 0.107 Uiso 1 1 calc R . .
H11C H 0.6744 -0.1237 0.1767 0.107 Uiso 1 1 calc R . .
C12 C 0.9637(10) -0.1551(4) 0.2770(7) 0.070(2) Uani 1 1 d . . .
H12A H 0.9588 -0.1127 0.2203 0.106 Uiso 1 1 calc R . .
H12B H 0.9970 -0.1986 0.2292 0.106 Uiso 1 1 calc R . .
H12C H 1.0448 -0.1458 0.3449 0.106 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'
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
N2 Pt N1 79.4(2) . . ?
N2 Pt Cl1 98.29(15) . . ?
N1 Pt Cl1 176.87(17) . . ?
N2 Pt Cl2 174.19(15) . . ?
N1 Pt Cl2 94.81(16) . . ?
Cl1 Pt Cl2 87.52(7) . . ?
C5 N1 C1 115.2(6) . . ?
C5 N1 Pt 117.6(4) . . ?
C1 N1 Pt 127.1(5) . . ?
C6 N2 C8 110.0(5) . . ?
C6 N2 Pt 113.5(4) . . ?
C8 N2 Pt 136.4(4) . . ?
O1 N3 C6 125.7(5) . . ?
O1 N3 C7 122.8(5) . . ?
C6 N3 C7 111.3(5) . . ?
C2 C1 N1 122.4(7) . . ?
C1 C2 C3 121.2(7) . . ?
C2 C3 C4 119.1(7) . . ?
C5 C4 C3 117.4(7) . . ?
N1 C5 C4 124.6(6) . . ?
N1 C5 C6 109.0(5) . . ?
C4 C5 C6 126.3(6) . . ?
N2 C6 N3 113.0(5) . . ?
N2 C6 C5 120.0(6) . . ?
N3 C6 C5 126.9(6) . . ?
N3 C7 C9 106.4(5) . . ?
N3 C7 C10 108.4(5) . . ?
C9 C7 C10 110.4(6) . . ?
N3 C7 C8 100.8(5) . . ?
C9 C7 C8 114.8(6) . . ?
C10 C7 C8 115.0(5) . . ?
N2 C8 C11 111.5(5) . . ?
N2 C8 C12 105.9(5) . . ?
C11 C8 C12 109.7(6) . . ?
N2 C8 C7 103.5(5) . . ?
C11 C8 C7 113.1(5) . . ?
C12 C8 C7 112.9(5) . . ?
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
Pt N2 1.995(5) . ?
Pt N1 1.996(6) . ?
Pt Cl1 2.288(2) . ?
Pt Cl2 2.303(2) . ?
N1 C5 1.363(8) . ?
N1 C1 1.382(8) . ?
N2 C6 1.315(7) . ?
N2 C8 1.503(7) . ?
N3 O1 1.278(6) . ?
N3 C6 1.364(8) . ?
N3 C7 1.485(7) . ?
C1 C2 1.338(11) . ?
C2 C3 1.364(13) . ?
C3 C4 1.384(10) . ?
C4 C5 1.374(9) . ?
C5 C6 1.441(8) . ?
C7 C9 1.514(9) . ?
C7 C10 1.528(9) . ?
C7 C8 1.587(8) . ?
C8 C11 1.497(9) . ?
C8 C12 1.528(9) . ?
