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#$Date: 2022-01-24 10:27:40 +0200 (Mon, 24 Jan 2022) $
#$Revision: 272208 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566107.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_1566107
loop_
_publ_author_name
'Kamminga, Machteld E.'
'Gélvez-Rueda, María C.'
'Maheshwari, Sudeep'
'van Droffelaar, Irene S.'
'Baas, Jacob'
'Blake, Graeme R.'
'Grozema, Ferdinand C.'
'Palstra, Thomas T.M.'
_publ_section_title
;
 Electronic mobility and crystal structures of 2,5-dimethylanilinium
 triiodide and tin-based organic-inorganic hybrid compounds
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              593
_journal_page_last               600
_journal_paper_doi               10.1016/j.jssc.2018.12.029
_journal_volume                  270
_journal_year                    2019
_chemical_formula_sum            'C8 H12 I3 N'
_chemical_formula_weight         502.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.095(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3195(8)
_cell_length_b                   6.6052(6)
_cell_length_c                   11.0657(9)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.39
_cell_measurement_theta_min      3.08
_cell_volume                     621.82(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28187
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.686
_exptl_absorpt_coefficient_mu    7.497
_exptl_absorpt_correction_T_max  0.0494
_exptl_absorpt_correction_T_min  0.0147
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.686
_exptl_crystal_description       Block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.480
_refine_diff_density_min         -2.708
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²+0.2184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0518
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1983
_reflns_number_total             2051
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2019-270-593.cif
_cod_data_source_block           P2(1)m
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1566107
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.380
_shelx_estimated_absorpt_t_max   0.585
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.03846(2) 0.7500 0.32487(2) 0.02060(6) Uani 1 2 d S T P . .
I2 I 0.39795(2) 0.7500 0.38528(2) 0.01889(6) Uani 1 2 d S T P . .
I3 I 0.71053(2) 0.7500 0.41982(2) 0.02109(6) Uani 1 2 d S T P . .
N1 N -0.1441(3) 0.2500 0.3193(2) 0.0242(5) Uani 1 2 d S T P . .
H1A H -0.0819 0.1486 0.3121 0.036 Uiso 0.5 1 calc R U P . .
H1B H -0.1624 0.2304 0.3932 0.036 Uiso 0.5 1 calc R U P . .
H1C H -0.0949 0.3710 0.3253 0.036 Uiso 0.5 1 calc R U P . .
C1 C -0.2901(4) 0.2500 0.0771(3) 0.0221(5) Uani 1 2 d S T P . .
C2 C -0.4326(4) 0.2500 0.2208(3) 0.0230(5) Uani 1 2 d S T P . .
H2 H -0.4292 0.2500 0.3078 0.028 Uiso 1 2 calc R U P . .
C3 C -0.5765(4) 0.2500 0.1111(3) 0.0226(5) Uani 1 2 d S T P . .
C4 C -0.1366(4) 0.2500 0.0602(3) 0.0273(6) Uani 1 2 d S T P . .
H4A H -0.1586 0.2586 -0.0341 0.041 Uiso 0.5 1 calc R U P . .
H4B H -0.0789 0.1248 0.0971 0.041 Uiso 0.5 1 calc R U P . .
H4C H -0.0730 0.3666 0.1068 0.041 Uiso 0.5 1 calc R U P . .
C5 C -0.2944(4) 0.2500 0.2019(3) 0.0209(5) Uani 1 2 d S T P . .
C6 C -0.4353(4) 0.2500 -0.0306(3) 0.0246(6) Uani 1 2 d S T P . .
H6 H -0.4386 0.2500 -0.1176 0.030 Uiso 1 2 calc R U P . .
C7 C -0.5749(4) 0.2500 -0.0148(3) 0.0246(6) Uani 1 2 d S T P . .
H7 H -0.6717 0.2500 -0.0909 0.030 Uiso 1 2 calc R U P . .
C8 C -0.7289(4) 0.2500 0.1267(4) 0.0298(6) Uani 1 2 d S T P . .
H8A H -0.7498 0.3863 0.1506 0.045 Uiso 0.5 1 calc R U P . .
H8B H -0.7223 0.1545 0.1966 0.045 Uiso 0.5 1 calc R U P . .
H8C H -0.8142 0.2092 0.0431 0.045 Uiso 0.5 1 calc R U P . .
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 0.0000 0.0000 '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'
I I -0.4742 1.8119 '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
I3 I2 I1 175.996(8) . .
C6 C1 C5 115.9(3) . .
C6 C1 C4 122.1(3) . .
C5 C1 C4 122.0(3) . .
C5 C2 C3 119.4(3) . .
C2 C3 C7 118.0(3) . .
C2 C3 C8 121.3(3) . .
C7 C3 C8 120.7(3) . .
C2 C5 C1 123.5(3) . .
C2 C5 N1 118.3(2) . .
C1 C5 N1 118.2(3) . .
C7 C6 C1 121.9(3) . .
C6 C7 C3 121.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 I2 3.1373(4) .
I2 I3 2.7790(3) .
N1 C5 1.471(4) .
C1 C6 1.391(4) .
C1 C5 1.397(4) .
C1 C4 1.517(4) .
C2 C5 1.387(4) .
C2 C3 1.394(4) .
C3 C7 1.399(4) .
C3 C8 1.499(4) .
C6 C7 1.381(4) .
