#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001472.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_4001472
loop_
_publ_author_name
'Takahashi, Yukari'
'Obara, Rena'
'Nakagawa, Kohei'
'Nakano, Masayuki'
'Tokita, Jun-ya'
'Inabe, Tamotsu'
_publ_section_title
;
 Tunable Charge Transport in Soluble Organic--Inorganic Hybrid
 Semiconductors
;
_journal_issue                   25
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6312
_journal_paper_doi               10.1021/cm702405c
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C10 H10 I6 N2 Sn'
_chemical_formula_weight         1038.32
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7310(4)
_cell_length_b                   25.416(1)
_cell_length_c                   9.5516(6)
_cell_measurement_reflns_used    28443
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.6
_cell_volume                     2119.57(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17583
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    9.940
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.957
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2464
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.0099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                1925
_reflns_number_total             2467
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cm702405c-file002.cif
_cod_data_source_block           IPy
_cod_original_cell_volume        2119.5(2)
_cod_original_sg_symbol_H-M      'P 21/n 21/m 21/a'
_cod_original_formula_sum        'C10 H10 I6 N2 Sn '
_cod_database_code               4001472
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,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_calc_flag
_atom_site_refinement_flags
I(1) I 0.7537(1) 0.2500 0.6943(1) 0.0497(3) Uani 1.00 d S
I(2) I 0.6987(1) 0.2500 0.2489(1) 0.0474(3) Uani 1.00 d S
I(3) I 0.4683(1) 0.37287(3) 0.44772(9) 0.0460(2) Uani 1.00 d .
I(4) I 0.7368(1) 0.50611(3) 0.55807(10) 0.0502(3) Uani 1.00 d .
Sn(1) Sn 0.4947(1) 0.2500 0.4931(1) 0.0320(3) Uani 1.00 d S
N(1) N 0.963(1) 0.3651(5) 0.426(1) 0.058(4) Uani 1.00 d .
C(1) C 0.873(1) 0.4089(4) 0.429(1) 0.046(3) Uani 1.00 d .
C(2) C 0.868(1) 0.4360(4) 0.553(1) 0.036(3) Uani 1.00 d .
C(3) C 0.946(1) 0.4190(5) 0.671(1) 0.044(3) Uani 1.00 d .
C(4) C 1.031(2) 0.3743(6) 0.663(2) 0.062(4) Uani 1.00 d .
C(5) C 1.041(2) 0.3480(5) 0.538(2) 0.050(4) Uani 1.00 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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I(1) 0.0416(6) 0.0602(7) 0.0471(7) 0.0000 -0.0100(5) 0.0000
I(2) 0.0443(6) 0.0578(7) 0.0402(6) 0.0000 0.0152(5) 0.0000
I(3) 0.0633(5) 0.0362(4) 0.0385(5) 0.0033(3) -0.0037(3) -0.0042(3)
I(4) 0.0514(5) 0.0474(5) 0.0518(5) 0.0053(4) 0.0015(4) 0.0017(4)
Sn(1) 0.0306(5) 0.0382(5) 0.0272(5) 0.0000 0.0005(4) 0.0000
N(1) 0.071(8) 0.060(7) 0.044(7) -0.005(6) 0.001(6) 0.001(5)
C(1) 0.056(8) 0.032(5) 0.049(7) 0.013(5) 0.003(6) -0.002(5)
C(2) 0.033(6) 0.039(5) 0.036(6) 0.001(4) 0.001(4) 0.009(5)
C(3) 0.041(6) 0.057(7) 0.034(6) 0.014(5) -0.003(5) 0.000(5)
C(4) 0.066(9) 0.075(10) 0.044(8) -0.003(7) 0.003(7) -0.008(7)
C(5) 0.060(8) 0.038(6) 0.054(8) 0.003(6) -0.001(6) -0.003(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Sn Sn -0.654 1.425
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
I I -0.474 1.812
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
_geom_angle_publ_flag
I(1) Sn(1) I(2) 92.99(5) . yes
I(1) Sn(1) I(3) 98.29(2) . yes
I(1) Sn(1) I(3) 98.29(2) 7_555 yes
I(2) Sn(1) I(3) 86.29(3) . yes
I(2) Sn(1) I(3) 86.29(3) 7_555 yes
I(3) Sn(1) I(3) 162.15(5) 7_555 yes
C(1) N(1) C(5) 122(1) . yes
N(1) C(1) C(2) 116(1) . yes
I(4) C(2) C(1) 117.2(8) . yes
I(4) C(2) C(3) 120.7(9) . yes
C(1) C(2) C(3) 122(1) . yes
C(2) C(3) C(4) 119(1) . yes
C(3) C(4) C(5) 119(1) . yes
N(1) C(5) C(4) 120(1) . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I(1) Sn(1) 2.968(2) yes
I(2) Sn(1) 2.935(2) yes
I(3) Sn(1) 3.1612(8) yes
I(4) C(2) 2.12(1) yes
N(1) C(1) 1.36(2) yes
N(1) C(5) 1.34(2) yes
C(1) C(2) 1.37(2) yes
C(2) C(3) 1.38(2) yes
C(3) C(4) 1.36(2) yes
C(4) C(5) 1.38(2) yes
