#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179415 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/12/4331244.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_4331244
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            'C18 H12 I2 N2'
_chemical_formula_weight         510.1
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2bc'
_symmetry_space_group_name_H-M   'P n a 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             2009-10-30T15:09:24-00:00
_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                   5.926(3)
_cell_length_b                   7.516(7)
_cell_length_c                   37.051(16)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1650.2(19)
_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 0.905
_diffrn_measured_fraction_theta_max 0.902
_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     0.0586
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1393
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        12
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.809
_exptl_absorpt_correction_T_max  0.7019
_exptl_absorpt_correction_T_min  0.3945
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_description       Plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.467
_refine_diff_density_min         -2.787
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.0026(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0834
_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)+(0.1531P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2195
_refine_ls_wR_factor_ref         0.266
_reflns_number_gt                623
_reflns_number_total             1393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300775n_si_002_01.cif
_cod_data_source_block           2a
_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        1650.3(19)
_cod_database_code               4331244
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z'
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 0.792(3) 0.0222(18) 0.3332(3) 0.0454(16) Uani 1 1 d .
C2 C 0.864(3) 0.0819(18) 0.3665(3) 0.0454(16) Uani 1 1 d .
H2 H 1.0047 0.1364 0.3677 0.054 Uiso 1 1 calc R
C3 C 0.747(3) 0.0676(18) 0.3975(3) 0.0454(16) Uani 1 1 d .
H3 H 0.8051 0.111 0.4191 0.054 Uiso 1 1 calc R
C4 C 0.534(3) -0.014(2) 0.3965(4) 0.0454(16) Uani 1 1 d .
C5 C 0.457(2) -0.0775(18) 0.3627(3) 0.0454(16) Uani 1 1 d .
H5 H 0.3168 -0.1321 0.3613 0.054 Uiso 1 1 calc R
C6 C 0.584(3) -0.0608(17) 0.3318(3) 0.0454(16) Uani 1 1 d .
H6 H 0.53 -0.105 0.31 0.054 Uiso 1 1 calc R
N7 N 0.391(2) -0.0385(16) 0.4266(3) 0.053(3) Uani 1 1 d .
C8 C 0.444(3) -0.009(2) 0.4630(4) 0.061(3) Uani 1 1 d .
C9 C 0.650(3) -0.080(2) 0.4758(3) 0.061(3) Uani 1 1 d .
H9 H 0.7499 -0.1351 0.4601 0.073 Uiso 1 1 calc R
C10 C 0.299(3) 0.064(2) 0.4867(3) 0.061(3) Uani 1 1 d .
H10 H 0.1611 0.1059 0.4784 0.073 Uiso 1 1 calc R
I1 I 0.9846(2) 0.04050(19) 0.28690(2) 0.0693(7) Uani 1 1 d .
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 0.051(4) 0.053(4) 0.032(2) -0.002(3) 0.005(3) -0.015(3)
C2 0.051(4) 0.053(4) 0.032(2) -0.002(3) 0.005(3) -0.015(3)
C3 0.051(4) 0.053(4) 0.032(2) -0.002(3) 0.005(3) -0.015(3)
C4 0.051(4) 0.053(4) 0.032(2) -0.002(3) 0.005(3) -0.015(3)
C5 0.051(4) 0.053(4) 0.032(2) -0.002(3) 0.005(3) -0.015(3)
C6 0.051(4) 0.053(4) 0.032(2) -0.002(3) 0.005(3) -0.015(3)
N7 0.055(8) 0.061(8) 0.043(6) -0.013(5) -0.001(7) 0.003(8)
C8 0.086(9) 0.071(6) 0.026(4) 0.000(4) 0.013(5) 0.007(6)
C9 0.086(9) 0.071(6) 0.026(4) 0.000(4) 0.013(5) 0.007(6)
C10 0.086(9) 0.071(6) 0.026(4) 0.000(4) 0.013(5) 0.007(6)
I1 0.0797(12) 0.0930(12) 0.0353(7) 0.0079(4) 0.0063(6) 0.0003(8)
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'
I I -0.4742 1.8119 '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_3
C2 C1 C6 117.1(13) .
C2 C1 I1 123.6(11) .
C6 C1 I1 119.3(9) .
C3 C2 C1 125.3(15) .
C2 C3 C4 118.5(13) .
C3 C4 N7 125.2(13) .
C3 C4 C5 117.4(13) .
N7 C4 C5 117.3(13) .
C6 C5 C4 122.0(14) .
C5 C6 C1 119.7(13) .
C8 N7 C4 126.9(14) .
C10 C8 N7 123.3(17) .
C10 C8 C9 118.9(14) .
N7 C8 C9 117.3(14) .
C8 C9 C10 118.7(15) 5_656
C8 C10 C9 122.3(17) 5_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.379(17) .
C1 C6 1.39(2) .
C1 I1 2.065(13) .
C2 C3 1.346(17) .
C3 C4 1.400(19) .
C4 N7 1.414(19) .
C4 C5 1.416(19) .
C5 C6 1.375(18) .
N7 C8 1.403(18) .
C8 C10 1.35(2) .
C8 C9 1.41(2) .
C9 C10 1.426(17) 5_656
C10 C9 1.426(17) 5_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_4
C6 C1 C2 C3 -1(2) .
I1 C1 C2 C3 -177.9(12) .
C1 C2 C3 C4 0(2) .
C2 C3 C4 N7 -179.7(14) .
C2 C3 C4 C5 0(2) .
C3 C4 C5 C6 0(2) .
N7 C4 C5 C6 -179.9(13) .
C4 C5 C6 C1 -1(2) .
C2 C1 C6 C5 1(2) .
I1 C1 C6 C5 178.4(11) .
C3 C4 N7 C8 -10(3) .
C5 C4 N7 C8 170.6(14) .
C4 N7 C8 C10 140.6(17) .
C4 N7 C8 C9 -47(2) .
C10 C8 C9 C10 -3(3) 5_656
N7 C8 C9 C10 -175.2(14) 5_656
N7 C8 C10 C9 174.8(15) 5_656
C9 C8 C10 C9 3(3) 5_656
