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_1566107
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0307P)^2^+0.2184P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.380
_shelx_estimated_absorpt_t_max   0.585