(C2H5NH3)3[InBr6]: an indium(III) organic-inorganic hybrid phase transition compound exhibiting switchable dielectric response
Zhang, Yin-Qiang; Xu, Guan-Cheng; Luo, Yan; New Journal of Chemistry 45 (2021) 20140–20143; doi:10.1039/D1NJ03814A

data_7060985
_publ_section_title
;
 (C2H5NH3)3[InBr6]: an indium(III) organic-inorganic hybrid phase
 transition compound exhibiting switchable dielectric response
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20140
_journal_page_last               20143
_journal_paper_doi               10.1039/D1NJ03814A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'Br6 In, 1.5(C4 H16 N2)'
_chemical_formula_sum            'C6 H24 Br6 In N3'
_chemical_formula_weight         732.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-17 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.770(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.548(10)
_cell_length_b                   8.033(4)
_cell_length_c                   11.737(5)
_cell_measurement_reflns_used    2350
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.70
_cell_volume                     2045.9(16)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       Bruker
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0645
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.507
_diffrn_reflns_theta_min         1.877
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.860
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2563
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1578 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.3437.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.00268(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         2053
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0476P)^2^+24.1980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1437
_reflns_number_total             2053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03814a2.cif
_cod_data_source_block           293K
_cod_original_cell_volume        2045.8(15)
_cod_database_code               7060985
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.360
_shelx_estimated_absorpt_t_min   0.308
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C5
 1.5 with sigma of 0.002
 C5-N1
 1.45 with sigma of 0.002
 C6-C1
 1.5 with sigma of 0.002
 C2-C3
 1.5 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
N1 \\sim C5 \\sim C4: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
N3 \\sim C6 \\sim C1: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
4. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5) H3C(0.5) H3D(0.5) H3E(0.5) H2D(0.5)
 H2E(0.5) H2F(0.5) H1D(0.5) H1E(0.5) H1F(0.5) H3A(0.5) H3B(0.5) H6A(0.5)
 H6B(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) H5A(0.5) H5B(0.5) H4A(0.5)
 H4B(0.5) H4C(0.5)
5.a Riding coordinates:
 N2(H2A,H2B,H2C), N3(H3C,H3D,H3E), N1(H1D,H1E,H1F), C6(H6A,H6B), C1(H1A,H1B,
 H1C), C4(H4A,H4B,H4C)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B)
5.c Idealised Me refined as rotating group:
 C2(H2D,H2E,H2F)
;
_shelx_res_checksum              47551
_olex2_submission_special_instructions 'No special instructions were received'