#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304508.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_4304508
loop_
_publ_author_name
'Stuart A. Willison'
'Jeanette A. Krause'
'William B. Connick'
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       Jeanette.Krause@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. Jeanette A. Krause'
_publ_contact_author_phone       '513 556 9226'
_publ_section_title
;
Platinum(II) Molecular Triangle with a Deep Intramolecular Cavity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1258
_journal_page_last               1260
_journal_paper_doi               10.1021/ic7020066
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C12 H9 Cl N4 Pt'
_chemical_formula_sum            'C12 H9 Cl N4 Pt'
_chemical_formula_weight         439.77
_chemical_name_systematic
; 
 ? 
;
_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                 99.944(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4065(7)
_cell_length_b                   14.7195(9)
_cell_length_c                   7.8539(5)
_cell_measurement_reflns_used    7174
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.69
_cell_measurement_theta_min      2.64
_cell_volume                     1184.98(13)
_computing_cell_refinement       'Bruker SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics
'SHELXTL v6.14, DIAMOND v3.1e (Brandenburg, 2007)'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'SHELXTL v6.14 (Sheldrick, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       'ω-2θ scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77500
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7272
_diffrn_reflns_theta_full        31.09
_diffrn_reflns_theta_max         31.09
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    14.944
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.2127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Sheldrick)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.465
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0208
_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)+(0.0324P)²+0.3625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                1454
_reflns_number_total             1466
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic7020066-file003_2.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 '/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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1184.97(13)
_cod_database_code               4304508
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
Pt Pt 0.5000 0.609016(7) 0.7500 0.02175(8) Uani 1 2 d S . .
Cl Cl 0.5000 0.77316(7) 0.7500 0.0367(3) Uani 1 2 d S . .
N1 N 0.3328(3) 0.58387(17) 0.8397(3) 0.0247(5) Uani 1 1 d . . .
N2 N 0.3059(2) 0.49267(15) 0.8518(3) 0.0244(5) Uani 1 1 d . . .
C1 C 0.2361(3) 0.6284(2) 0.8916(4) 0.0307(6) Uani 1 1 d . . .
H1 H 0.2290 0.6927 0.8965 0.037 Uiso 1 1 calc R . .
C2 C 0.1457(3) 0.5666(2) 0.9383(4) 0.0367(7) Uani 1 1 d . . .
H2 H 0.0675 0.5808 0.9797 0.044 Uiso 1 1 calc R . .
C3 C 0.1929(3) 0.4814(2) 0.9121(4) 0.0316(6) Uani 1 1 d . . .
H3 H 0.1535 0.4252 0.9326 0.038 Uiso 1 1 calc R . .
C4 C 0.5000 0.4783(3) 0.7500 0.0226(8) Uani 1 2 d S . .
C5 C 0.3986(3) 0.4322(2) 0.8036(4) 0.0240(6) Uani 1 1 d . . .
C6 C 0.3972(4) 0.3380(2) 0.8063(5) 0.0282(6) Uani 1 1 d . . .
H6 H 0.3289 0.3055 0.8451 0.034 Uiso 1 1 calc R . .
C7 C 0.5000 0.2929(3) 0.7500 0.0313(10) Uani 1 2 d S . .
H7 H 0.5000 0.2283 0.7500 0.038 Uiso 1 2 calc SR . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.02427(12) 0.01582(10) 0.02455(11) 0.000 0.00246(7) 0.000
Cl 0.0463(7) 0.0165(4) 0.0485(6) 0.000 0.0116(5) 0.000
N1 0.0284(14) 0.0187(11) 0.0272(12) -0.0001(9) 0.0052(10) -0.0007(10)
N2 0.0255(12) 0.0214(10) 0.0265(11) -0.0005(8) 0.0047(9) 0.0000(9)
C1 0.0283(17) 0.0288(12) 0.0355(16) -0.0043(13) 0.0067(13) 0.0062(13)
C2 0.0285(17) 0.0381(17) 0.0449(18) -0.0031(13) 0.0100(14) 0.0028(13)
C3 0.0238(15) 0.0346(15) 0.0368(15) 0.0002(12) 0.0063(12) -0.0024(11)
C4 0.021(2) 0.0201(19) 0.0257(19) 0.000 0.0015(16) 0.000
C5 0.0257(16) 0.0198(13) 0.0260(14) -0.0005(10) 0.0035(11) 0.0010(11)
C6 0.0268(16) 0.0225(15) 0.0347(16) 0.0017(11) 0.0041(12) -0.0033(12)
C7 0.031(3) 0.0178(18) 0.044(3) 0.000 0.002(2) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1408 0.1896 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -2.9689 9.6580 '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
C4 Pt N1 79.45(7) . . ?
C4 Pt N1 79.45(7) . 2_656 ?
N1 Pt N1 158.89(14) . 2_656 ?
C4 Pt Cl 180.0 . . ?
N1 Pt Cl 100.55(7) . . ?
N1 Pt Cl 100.55(7) 2_656 . ?
C1 N1 N2 106.7(3) . . ?
C1 N1 Pt 139.7(2) . . ?
N2 N1 Pt 113.55(18) . . ?
C3 N2 N1 110.0(2) . . ?
C3 N2 C5 133.9(3) . . ?
N1 N2 C5 116.1(2) . . ?
N1 C1 C2 109.9(3) . . ?
C3 C2 C1 106.2(3) . . ?
N2 C3 C2 107.2(3) . . ?
C5 C4 C5 121.1(4) . 2_656 ?
C5 C4 Pt 119.4(2) . . ?
C5 C4 Pt 119.4(2) 2_656 . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 N2 111.5(3) . . ?
C6 C5 N2 128.1(2) . . ?
C5 C6 C7 117.4(3) . . ?
C6 C7 C6 123.1(4) 2_656 . ?
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 C4 1.924(5) . ?
Pt N1 2.021(3) . ?
Pt N1 2.021(3) 2_656 ?
Pt Cl 2.4162(10) . ?
N1 C1 1.323(4) . ?
N1 N2 1.378(3) . ?
N2 C3 1.352(4) . ?
N2 C5 1.411(4) . ?
C1 C2 1.402(5) . ?
C2 C3 1.376(5) . ?
C4 C5 1.380(4) . ?
C4 C5 1.380(4) 2_656 ?
C5 C6 1.387(5) . ?
C6 C7 1.394(4) . ?
C7 C6 1.394(4) 2_656 ?
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
C4 Pt N1 C1 180.0(4) . . . . ?
N1 Pt N1 C1 180.0(4) 2_656 . . . ?
Cl Pt N1 C1 0.0(4) . . . . ?
C4 Pt N1 N2 -0.70(17) . . . . ?
N1 Pt N1 N2 -0.70(17) 2_656 . . . ?
Cl Pt N1 N2 179.30(17) . . . . ?
C1 N1 N2 C3 -0.3(3) . . . . ?
Pt N1 N2 C3 -179.87(19) . . . . ?
C1 N1 N2 C5 -179.4(3) . . . . ?
Pt N1 N2 C5 1.1(3) . . . . ?
N2 N1 C1 C2 0.1(4) . . . . ?
Pt N1 C1 C2 179.5(3) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
N1 N2 C3 C2 0.4(3) . . . . ?
C5 N2 C3 C2 179.2(3) . . . . ?
C1 C2 C3 N2 -0.3(4) . . . . ?
N1 Pt C4 C5 0.25(17) . . . . ?
N1 Pt C4 C5 -179.75(17) 2_656 . . . ?
Cl Pt C4 C5 -20(100) . . . . ?
N1 Pt C4 C5 -179.75(17) . . . 2_656 ?
N1 Pt C4 C5 0.25(17) 2_656 . . 2_656 ?
Cl Pt C4 C5 160(100) . . . 2_656 ?
C5 C4 C5 C6 0.65(17) 2_656 . . . ?
Pt C4 C5 C6 -179.35(17) . . . . ?
C5 C4 C5 N2 -179.8(3) 2_656 . . . ?
Pt C4 C5 N2 0.2(3) . . . . ?
C3 N2 C5 C4 -179.6(3) . . . . ?
N1 N2 C5 C4 -0.8(3) . . . . ?
C3 N2 C5 C6 -0.1(5) . . . . ?
N1 N2 C5 C6 178.7(2) . . . . ?
C4 C5 C6 C7 -1.3(3) . . . . ?
N2 C5 C6 C7 179.2(3) . . . . ?
C5 C6 C7 C6 0.62(16) . . . 2_656 ?
