#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/12/4331256.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_4331256
loop_
_publ_author_name
'Tommy Kenny'
'Simon Lamare'
'Shawkat M. Aly'
'Daniel Fortin'
'Gessie Brisard'
'Pierre D. Harvey'
_publ_section_title
;
 Reduced and Oxidized Forms of the Pt-Organometallic Version of
 Polyaniline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13081
_journal_page_last               13095
_journal_paper_doi               10.1021/ic300775n
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C22 H12 Cl4 N2'
_chemical_formula_weight         446.14
_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_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             2010-04-06T16:23:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.69(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.576(3)
_cell_length_b                   10.283(7)
_cell_length_c                   17.257(11)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     982.7(11)
_computing_cell_refinement       Difrac
_computing_data_collection       Difrac
_computing_data_reduction        NRCVAX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       Omega
_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     0.093
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1825
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_correction_T_min  0.7916
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            Tan
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       Plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                893
_reflns_number_total             1825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300775n_si_002_14.cif
_cod_data_source_block           6c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi-Scan' changed to
'psi-scan' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        982.7(10)
_cod_database_code               4331256
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
C1 C 0.3475(9) 0.8243(5) 0.2429(3) 0.0766(17) Uani 1 1 d .
H1A H 0.3039 0.7563 0.2085 0.092 Uiso 1 1 calc R
C2 C 0.4017(9) 0.9087(5) 0.2855(3) 0.0616(14) Uani 1 1 d .
C3 C 0.4648(9) 1.0125(4) 0.3396(3) 0.0511(12) Uani 1 1 d .
C4 C 0.3234(9) 1.0374(4) 0.3985(3) 0.0543(13) Uani 1 1 d .
H4 H 0.1871 0.9868 0.4024 0.065 Uiso 1 1 calc R
C5 C 0.3812(8) 1.1361(4) 0.4516(3) 0.0527(12) Uani 1 1 d .
H5 H 0.2826 1.1528 0.4904 0.063 Uiso 1 1 calc R
C6 C 0.5870(8) 1.2105(4) 0.4470(2) 0.0471(11) Uani 1 1 d .
C7 C 0.7283(8) 1.1849(4) 0.3883(3) 0.0556(12) Uani 1 1 d .
H7 H 0.8652 1.235 0.3842 0.067 Uiso 1 1 calc R
C8 C 0.6687(8) 1.0863(4) 0.3359(3) 0.0534(12) Uani 1 1 d .
H8 H 0.7677 1.0692 0.2973 0.064 Uiso 1 1 calc R
C9 C 0.8244(8) 1.4019(4) 0.4993(2) 0.0486(11) Uani 1 1 d .
C10 C 1.0157(9) 1.4110(4) 0.5588(2) 0.0515(12) Uani 1 1 d .
C11 C 0.8118(8) 1.4930(4) 0.4407(2) 0.0504(12) Uani 1 1 d .
Cl1 Cl 1.0378(3) 1.29673(13) 0.63226(7) 0.0807(5) Uani 1 1 d .
Cl2 Cl 0.5730(2) 1.48943(12) 0.36811(7) 0.0664(4) Uani 1 1 d .
N1 N 0.6443(7) 1.3073(4) 0.5030(2) 0.0596(11) Uani 1 1 d .
H1 H 0.5637 1.309 0.5426 0.072 Uiso 1 1 calc R
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
C1 0.069(4) 0.078(4) 0.082(4) -0.020(3) 0.001(3) -0.013(3)
C2 0.058(3) 0.057(3) 0.068(3) 0.002(3) -0.002(3) -0.008(3)
C3 0.054(3) 0.041(3) 0.055(3) 0.001(2) -0.006(2) 0.000(3)
C4 0.049(3) 0.046(3) 0.067(3) 0.002(3) 0.003(3) -0.009(2)
C5 0.048(3) 0.052(3) 0.060(3) 0.005(3) 0.012(2) -0.002(3)
C6 0.050(3) 0.041(3) 0.049(3) 0.003(2) 0.002(2) -0.006(2)
C7 0.048(3) 0.057(3) 0.062(3) -0.008(3) 0.010(3) -0.010(3)
C8 0.049(3) 0.056(3) 0.055(3) -0.014(3) 0.006(2) -0.004(3)
C9 0.045(3) 0.052(3) 0.049(3) -0.010(2) 0.003(2) -0.006(3)
C10 0.064(3) 0.044(3) 0.047(3) 0.000(2) 0.006(3) -0.002(3)
C11 0.055(3) 0.043(3) 0.052(3) -0.004(2) 0.000(2) 0.003(3)
Cl1 0.1085(12) 0.0645(9) 0.0655(8) 0.0100(7) -0.0048(8) -0.0199(8)
Cl2 0.0644(8) 0.0690(9) 0.0621(8) -0.0069(7) -0.0084(6) -0.0014(7)
N1 0.063(3) 0.064(3) 0.054(2) -0.018(2) 0.019(2) -0.019(2)
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'
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
C1 C2 C3 178.6(6) . .
C8 C3 C4 118.6(4) . .
C8 C3 C2 121.4(5) . .
C4 C3 C2 120.0(4) . .
C3 C4 C5 121.1(4) . .
C4 C5 C6 119.8(4) . .
C7 C6 C5 118.9(4) . .
C7 C6 N1 122.6(4) . .
C5 C6 N1 118.4(4) . .
C8 C7 C6 120.6(4) . .
C7 C8 C3 121.0(5) . .
C11 C9 C10 117.7(4) . .
C11 C9 N1 122.0(4) . .
C10 C9 N1 120.1(4) . .
C11 C10 C9 121.7(4) 3_786 .
C11 C10 Cl1 119.6(4) 3_786 .
C9 C10 Cl1 118.6(4) . .
C9 C11 C10 120.6(4) . 3_786
C9 C11 Cl2 119.4(4) . .
C10 C11 Cl2 120.0(4) 3_786 .
C6 N1 C9 124.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.155(6) .
C2 C3 1.435(6) .
C3 C8 1.375(6) .
C3 C4 1.380(6) .
C4 C5 1.381(6) .
C5 C6 1.389(6) .
C6 C7 1.379(6) .
C6 N1 1.399(5) .
C7 C8 1.374(6) .
C9 C11 1.373(6) .
C9 C10 1.395(6) .
C9 N1 1.405(5) .
C10 C11 1.377(6) 3_786
C10 Cl1 1.723(4) .
C11 C10 1.377(6) 3_786
C11 Cl2 1.719(4) .
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_4
C1 C2 C3 C8 17E1(2) .
C1 C2 C3 C4 -1E1(2) .
C8 C3 C4 C5 1.5(6) .
C2 C3 C4 C5 179.6(4) .
C3 C4 C5 C6 -1.2(6) .
C4 C5 C6 C7 0.9(6) .
C4 C5 C6 N1 -178.2(4) .
C5 C6 C7 C8 -1.0(6) .
N1 C6 C7 C8 178.1(4) .
C6 C7 C8 C3 1.3(7) .
C4 C3 C8 C7 -1.6(6) .
C2 C3 C8 C7 -179.6(4) .
C11 C9 C10 C11 -0.4(7) 3_786
N1 C9 C10 C11 -176.4(4) 3_786
C11 C9 C10 Cl1 -179.2(3) .
N1 C9 C10 Cl1 4.9(6) .
C10 C9 C11 C10 0.4(7) 3_786
N1 C9 C11 C10 176.3(4) 3_786
C10 C9 C11 Cl2 -177.5(3) .
N1 C9 C11 Cl2 -1.7(6) .
C7 C6 N1 C9 10.8(7) .
C5 C6 N1 C9 -170.1(4) .
C11 C9 N1 C6 63.4(6) .
C10 C9 N1 C6 -120.9(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 102314126
