#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315279.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_4315279
loop_
_publ_author_name
'Álvaro Díez'
'Juan Forniés'
'Carmen Larraz'
'Elena Lalinde'
'José A. López'
'Antonio Martín'
'M. Teresa Moreno'
'Violeta Sicilia'
_publ_section_title
;
 Structural and Luminescence Studies on π...π and Pt...Pt Interactions
 in Mixed Chloro-Isocyanide Cyclometalated Platinum(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3239
_journal_page_last               3251
_journal_paper_doi               10.1021/ic902094c
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_sum            'C19 H18 Cl4 N2 Pt'
_chemical_formula_weight         611.24
_chemical_name_common            ad254-2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I -2a -2a'
_symmetry_space_group_name_H-M   'I m 2 a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-11-26T19:53:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6792(4)
_cell_length_b                   13.2361(6)
_cell_length_c                   22.9268(13)
_cell_measurement_reflns_used    1671
_cell_measurement_temperature    173.0(10)
_cell_volume                     2026.88(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_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_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0073155
_diffrn_orient_matrix_UB_12      -0.0749786
_diffrn_orient_matrix_UB_13      -0.0049168
_diffrn_orient_matrix_UB_21      0.0502803
_diffrn_orient_matrix_UB_22      0.0092637
_diffrn_orient_matrix_UB_23      -0.0407343
_diffrn_orient_matrix_UB_31      0.1408333
_diffrn_orient_matrix_UB_32      0.0005874
_diffrn_orient_matrix_UB_33      0.0147984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.033
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2516
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    7.456
_exptl_absorpt_correction_T_max  0.8238
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.15
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.558(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+20.7858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                2420
_reflns_number_total             2516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902094c_si_001_2.cif
_cod_data_source_block           '[1]inf'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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               4315279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y, -z'
'-x+1/2, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'x+1, y+1/2, -z+1/2'
'-x+1, y+1/2, z+1/2'
'-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
C1 C 0.25 0.5143(9) 0.6013(5) 0.023(2) Uani 1 2 d S . .
H1 H 0.25 0.5659 0.6288 0.028 Uiso 1 2 calc SR . .
C2 C 0.25 0.4145(8) 0.6210(5) 0.023(2) Uani 1 2 d S . .
H2 H 0.25 0.4015 0.6609 0.028 Uiso 1 2 calc SR . .
C3 C 0.25 0.3351(8) 0.5823(5) 0.025(2) Uani 1 2 d S . .
H3 H 0.25 0.2685 0.5952 0.03 Uiso 1 2 calc SR . .
C4 C 0.25 0.3587(7) 0.5217(4) 0.0154(18) Uani 1 2 d S . .
C5 C 0.25 0.2836(7) 0.4765(5) 0.021(2) Uani 1 2 d S . .
H5 H 0.25 0.2154 0.4863 0.025 Uiso 1 2 calc SR . .
C6 C 0.25 0.3117(8) 0.4188(5) 0.024(2) Uani 1 2 d S . .
H6 H 0.25 0.2619 0.3901 0.029 Uiso 1 2 calc SR . .
C7 C 0.25 0.4167(11) 0.4015(9) 0.017(3) Uani 1 2 d S . .
C8 C 0.25 0.4489(13) 0.3414(8) 0.027(3) Uani 1 2 d S . .
H8 H 0.25 0.4022 0.3111 0.032 Uiso 1 2 calc SR . .
C9 C 0.25 0.5497(9) 0.3305(4) 0.024(2) Uani 1 2 d S . .
H9 H 0.25 0.5712 0.2919 0.028 Uiso 1 2 calc SR . .
C10 C 0.25 0.6229(8) 0.3748(5) 0.025(2) Uani 1 2 d S . .
H10 H 0.25 0.6909 0.3646 0.03 Uiso 1 2 calc SR . .
C11 C 0.25 0.5967(8) 0.4332(5) 0.0170(19) Uani 1 2 d S . .
C12 C 0.25 0.4894(10) 0.4455(9) 0.013(3) Uani 1 2 d S . .
C13 C 0.25 0.4607(8) 0.5054(4) 0.019(2) Uani 1 2 d S . .
C14 C 0.25 0.8023(9) 0.4644(5) 0.023(2) Uani 1 2 d S . .
C15 C 0.25 0.9627(12) 0.3986(10) 0.023(4) Uani 1 2 d S . .
C16 C 0.0630(16) 1.0223(7) 0.4099(5) 0.044(2) Uani 1 1 d . . .
H16A H -0.0518 0.9796 0.4045 0.066 Uiso 1 1 calc R . .
H16B H 0.0564 1.0782 0.3833 0.066 Uiso 1 1 calc R . .
H16C H 0.0646 1.0471 0.4493 0.066 Uiso 1 1 calc R . .
C17 C 0.25 0.9172(14) 0.3399(13) 0.044(2) Uani 1 2 d S . .
H17A H 0.1558 0.8624 0.3388 0.066 Uiso 0.5 1 calc PR . .
H17B H 0.3815 0.8921 0.3311 0.066 Uiso 0.5 1 calc PR . .
H17C H 0.2128 0.9673 0.3117 0.066 Uiso 0.5 1 calc PR . .
C99 C 0.25 0.6767(14) 0.7436(4) 0.035(3) Uani 1 2 d S . .
H99 H 0.25 0.6838 0.701 0.042 Uiso 1 2 calc SR . .
Cl1 Cl 0.25 0.7674(2) 0.59974(11) 0.0235(5) Uani 1 2 d S . .
Cl2 Cl 0.25 0.5492(3) 0.76108(15) 0.0445(8) Uani 1 2 d S . .
Cl3 Cl 0.0340(4) 0.7366(2) 0.77200(13) 0.0550(7) Uani 1 1 d . . .
N1 N 0.25 0.5392(6) 0.5452(4) 0.0165(17) Uani 1 2 d S . .
N2 N 0.25 0.8751(10) 0.4374(8) 0.026(4) Uani 1 2 d S . .
Pt1 Pt 0.25 0.67914(5) 0.506937(11) 0.01478(10) Uani 1 2 d S . .
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 0 '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'
N N 0.0061 0.0033 '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 C2 123.3(10) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 120.9(10) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 117.5(10) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C13 C4 C3 118.2(9) . . ?
C13 C4 C5 118.3(9) . . ?
C3 C4 C5 123.5(9) . . ?
C6 C5 C4 120.5(9) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.6(12) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C12 C7 C8 119.2(15) . . ?
C12 C7 C6 117.7(16) . . ?
C8 C7 C6 123.1(17) . . ?
C9 C8 C7 117.8(16) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C8 C9 C10 123.0(12) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C11 C10 C9 121.8(11) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 115.7(12) . . ?
C10 C11 Pt1 132.7(9) . . ?
C12 C11 Pt1 111.6(10) . . ?
C7 C12 C13 120.9(12) . . ?
C7 C12 C11 122.4(17) . . ?
C13 C12 C11 116.7(13) . . ?
N1 C13 C4 123.2(9) . . ?
N1 C13 C12 115.9(10) . . ?
C4 C13 C12 121.0(10) . . ?
N2 C14 Pt1 178.1(13) . . ?
N2 C15 C17 103.3(14) . . ?
N2 C15 C16 108.2(11) . 3 ?
C17 C15 C16 111.9(12) . 3 ?
N2 C15 C16 108.2(11) . . ?
C17 C15 C16 111.9(12) . . ?
C16 C15 C16 112.8(14) 3 . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cl2 C99 Cl3 110.5(6) . 3 ?
Cl2 C99 Cl3 110.5(6) . . ?
Cl3 C99 Cl3 109.2(8) 3 . ?
Cl2 C99 H99 108.9 . . ?
Cl3 C99 H99 108.9 3 . ?
Cl3 C99 H99 108.9 . . ?
C1 N1 C13 116.9(9) . . ?
C1 N1 Pt1 129.8(7) . . ?
C13 N1 Pt1 113.3(7) . . ?
C14 N2 C15 175.2(19) . . ?
C14 Pt1 C11 92.0(5) . . ?
C14 Pt1 N1 174.5(4) . . ?
C11 Pt1 N1 82.5(4) . . ?
C14 Pt1 Cl1 92.1(4) . . ?
C11 Pt1 Cl1 175.9(3) . . ?
N1 Pt1 Cl1 93.4(2) . . ?
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 1.326(13) . ?
C1 C2 1.397(16) . ?
C1 H1 0.93 . ?
C2 C3 1.375(15) . ?
C2 H2 0.93 . ?
C3 C4 1.424(15) . ?
C3 H3 0.93 . ?
C4 C13 1.401(15) . ?
C4 C5 1.437(14) . ?
C5 C6 1.374(16) . ?
C5 H5 0.93 . ?
C6 C7 1.445(19) . ?
C6 H6 0.93 . ?
C7 C12 1.39(2) . ?
C7 C8 1.44(3) . ?
C8 C9 1.36(2) . ?
C8 H8 0.93 . ?
C9 C10 1.404(15) . ?
C9 H9 0.93 . ?
C10 C11 1.384(15) . ?
C10 H10 0.93 . ?
C11 C12 1.449(16) . ?
C11 Pt1 2.012(10) . ?
C12 C13 1.42(2) . ?
C13 N1 1.385(13) . ?
C14 N2 1.147(17) . ?
C14 Pt1 1.899(12) . ?
C15 N2 1.46(2) . ?
C15 C17 1.47(4) . ?
C15 C16 1.500(14) 3 ?
C15 C16 1.500(14) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C99 Cl2 1.735(19) . ?
C99 Cl3 1.770(9) 3 ?
C99 Cl3 1.770(9) . ?
C99 H99 0.98 . ?
Cl1 Pt1 2.427(3) . ?
N1 Pt1 2.049(8) . ?
