Electronic mobility and crystal structures of 2,5-dimethylanilinium triiodide and tin-based organic-inorganic hybrid compounds
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.; Journal of Solid State Chemistry 270 (2019) 593–600; doi:10.1016/j.jssc.2018.12.029

data_1566106
_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 Sn'
_chemical_formula_weight         621.58
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'P 3* -2n'
_space_group_name_H-M_alt        'R 3 c :R'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                117.373(2)
_cell_angle_beta                 117.373(2)
_cell_angle_gamma                117.373(2)
_cell_formula_units_Z            6
_cell_length_a                   17.2991(9)
_cell_length_b                   17.2991(9)
_cell_length_c                   17.2991(9)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.76
_cell_volume                     2143.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1756
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            113765
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_min         1.378
_exptl_absorpt_coefficient_mu    8.980
_exptl_absorpt_correction_T_max  0.0647
_exptl_absorpt_correction_T_min  0.0270
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.900
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.607
_refine_diff_density_min         -1.756
_refine_diff_density_rms         0.472
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.97(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         4367
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+11.5244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3746
_reflns_number_total             4367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2019-270-593.cif
_cod_data_source_block           R3c
_cod_original_cell_volume        2143.5(4)
_cod_database_code               1566106
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.196
_shelx_estimated_absorpt_t_max   0.810