#------------------------------------------------------------------------------
#$Date: 2021-10-01 03:34:17 +0300 (Fri, 01 Oct 2021) $
#$Revision: 269416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060985.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_7060985
loop_
_publ_author_name
'Zhang, Yin-Qiang'
'Xu, Guan-Cheng'
'Luo, Yan'
_publ_section_title
;
 (C2H5NH3)3[InBr6]: an indium(III) organic-inorganic hybrid phase
 transition compound exhibiting switchable dielectric response
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D1NJ03814A
_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       'φ and ω 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 λ/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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0476P)²+24.1980P] where P=(Fo²+2Fc²)/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 > 2σ(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_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_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
In1 In 0.66701(3) 0.5000 0.71257(5) 0.04777(17) Uani 1 2 d S T P . .
Br1 Br 0.75164(4) 0.73744(9) 0.77418(7) 0.0648(2) Uani 1 1 d . . . . .
Br3 Br 0.57950(3) 0.26414(9) 0.63563(7) 0.0672(2) Uani 1 1 d . . . . .
Br4 Br 0.68215(5) 0.5000 0.49101(8) 0.0805(4) Uani 1 2 d S T P . .
Br2 Br 0.64758(6) 0.5000 0.92372(9) 0.0842(4) Uani 1 2 d S T P . .
N2 N 0.6731(4) 1.0000 0.5321(6) 0.066(3) Uani 1 2 d S T P . .
H2A H 0.6729 0.8966 0.5592 0.079 Uiso 0.5 1 d R . . A -1
H2B H 0.6498 1.0647 0.5639 0.079 Uiso 0.5 1 d R . . A -1
H2C H 0.7116 1.0386 0.5514 0.079 Uiso 0.5 1 d R . . A -1
N3 N 0.5370(5) 0.5000 0.3425(9) 0.1109(10) Uani 1 2 d S TU P . .
H3C H 0.5188 0.4080 0.3584 0.133 Uiso 0.5 1 d R . . B -1
H3D H 0.5167 0.5888 0.3573 0.133 Uiso 0.5 1 d R . . B -1
H3E H 0.5757 0.5032 0.3877 0.133 Uiso 0.5 1 d R . . B -1
C2 C 0.58096(8) 1.0000 0.3600(10) 0.111(6) Uani 1 2 d DS T P . .
H2D H 0.5693 1.0439 0.2810 0.167 Uiso 0.5 1 calc GR . . C -1
H2E H 0.5636 1.0679 0.4101 0.167 Uiso 0.5 1 calc GR . . C -1
H2F H 0.5659 0.8882 0.3594 0.167 Uiso 0.5 1 calc GR . . C -1
N1 N 0.80601(8) 0.5000 1.0456(10) 0.1360(19) Uani 1 2 d DS TU P . .
H1D H 0.7929 0.5999 1.0167 0.163 Uiso 0.5 1 d R . . D -1
H1E H 0.7904 0.4764 1.1057 0.163 Uiso 0.5 1 d R . . D -1
H1F H 0.7937 0.4237 0.9892 0.163 Uiso 0.5 1 d R . . D -1
C3 C 0.64984(8) 1.0000 0.4062(10) 0.110(6) Uani 1 2 d DS T P . .
H3A H 0.6657 0.9026 0.3755 0.132 Uiso 0.5 1 calc R . . . .
H3B H 0.6657 1.0974 0.3755 0.132 Uiso 0.5 1 calc R . . . .
C6 C 0.53291(12) 0.5000 0.2211(3) 0.1133(9) Uani 1 2 d DS TU P . .
H6A H 0.5453 0.3892 0.2041 0.136 Uiso 0.5 1 d R . . . .
H6B H 0.4903 0.5189 0.1773 0.136 Uiso 0.5 1 d R . . . .
C1 C 0.56841(12) 0.6128(4) 0.1619(3) 0.1164(18) Uani 0.5 1 d D U . . .
H1A H 0.5550 0.6092 0.0770 0.175 Uiso 0.5 1 d R . . . .
H1B H 0.5633 0.7236 0.1884 0.175 Uiso 0.5 1 d R . . . .
H1C H 0.6111 0.5818 0.1884 0.175 Uiso 0.5 1 d R . . . .
C5 C 0.87269(6) 0.5000 1.08692(18) 0.1401(15) Uani 1 2 d DS TU P . .
H5A H 0.8845 0.4031 1.1373 0.168 Uiso 0.5 1 calc R . . . .
H5B H 0.8845 0.5969 1.1373 0.168 Uiso 0.5 1 calc R . . . .
C4 C 0.91192(10) 0.5000 1.00227(19) 0.1410(19) Uani 1 2 d DS TU P . .
H4A H 0.9525 0.4641 1.0448 0.211 Uiso 0.5 1 d R . . E -1
H4B H 0.9140 0.6104 0.9723 0.211 Uiso 0.5 1 d R . . E -1
H4C H 0.8955 0.4254 0.9375 0.211 Uiso 0.5 1 d R . . E -1
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
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
_geom_angle_publ_flag
Br1 In1 Br1 91.81(5) . 6_565 ?
Br1 In1 Br3 89.59(4) 6_565 . ?
Br1 In1 Br3 89.59(4) . 6_565 ?
Br1 In1 Br3 176.44(3) . . ?
Br1 In1 Br3 176.44(3) 6_565 6_565 ?
Br1 In1 Br4 89.58(3) . . ?
Br1 In1 Br4 89.58(3) 6_565 . ?
Br3 In1 Br3 88.82(5) . 6_565 ?
Br3 In1 Br4 87.16(3) . . ?
Br3 In1 Br4 87.16(3) 6_565 . ?
Br2 In1 Br1 91.99(3) . . ?
Br2 In1 Br1 91.99(3) . 6_565 ?
Br2 In1 Br3 91.22(4) . 6_565 ?
Br2 In1 Br3 91.22(4) . . ?
Br2 In1 Br4 177.74(5) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C3 N2 H2A 109.6 . . ?
C3 N2 H2B 110.0 . . ?
C3 N2 H2C 108.9 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C6 N3 H3C 107.8 . . ?
C6 N3 H3C 107.8 6_565 . ?
C6 N3 H3D 107.6 6_565 . ?
C6 N3 H3D 107.6 . . ?
C6 N3 H3E 112.9 . . ?
C6 N3 H3E 112.9 6_565 . ?
C6 N3 C6 0.0 6_565 . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
C3 C2 H2D 109.5 . . ?
C3 C2 H2E 109.5 . . ?
C3 C2 H2F 109.5 . . ?
H1D N1 H1E 109.5 . . ?
H1D N1 H1F 109.5 . . ?
H1E N1 H1F 109.5 . . ?
C5 N1 H1D 109.5 . . ?
C5 N1 H1E 109.4 . . ?
C5 N1 H1F 109.5 . . ?
N2 C3 C2 115.3(8) . . ?
N2 C3 H3A 108.4 . . ?
N2 C3 H3B 108.4 . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
N3 C6 H6A 105.4 . . ?
N3 C6 H6B 108.7 . . ?
N3 C6 C1 125.1(4) . 6_565 ?
N3 C6 C1 125.1(4) . . ?
C6 C6 N3 0(10) 6_565 . ?
C6 C6 H6A 0.0 6_565 . ?
C6 C6 H6B 0.0 6_565 . ?
C6 C6 C1 0(10) 6_565 . ?
C6 C6 C1 0(10) 6_565 6_565 ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6A 29.5 6_565 . ?
C1 C6 H6A 103.9 . . ?
C1 C6 H6B 103.7 . . ?
C1 C6 H6B 115.2 6_565 . ?
C1 C6 C1 74.4(3) . 6_565 ?
C6 C1 H1A 113.9 . . ?
C6 C1 H1B 106.5 . . ?
C6 C1 H1C 107.9 . . ?
H1A C1 H1B 109.4 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C5 H5A 106.9 . . ?
N1 C5 H5B 106.9 . . ?
N1 C5 C4 121.6(5) . . ?
H5A C5 H5B 106.7 . . ?
C4 C5 H5A 106.9 . . ?
C4 C5 H5B 106.9 . . ?
C5 C4 H4A 107.8 . . ?
C5 C4 H4B 109.8 . . ?
C5 C4 H4C 110.8 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.4 . . ?
H4B C4 H4C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Br1 2.6556(12) . ?
In1 Br1 2.6556(12) 6_565 ?
In1 Br3 2.7072(12) . ?
In1 Br3 2.7073(12) 6_565 ?
In1 Br4 2.7132(16) . ?
In1 Br2 2.6315(16) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8901 . ?
N2 H2C 0.8900 . ?
N2 C3 1.426(13) . ?
N3 H3C 0.8899 . ?
N3 H3D 0.8898 . ?
N3 H3E 0.8900 . ?
N3 C6 1.402(11) . ?
N3 C6 1.402(11) 6_565 ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C2 H2F 0.9600 . ?
C2 C3 1.4995(19) . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8901 . ?
N1 H1F 0.8899 . ?
N1 C5 1.4490(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 C6 0.000000(3) 6_565 ?
C6 H6A 0.9699 . ?
C6 H6B 0.9700 . ?
C6 C1 1.4990(19) 6_565 ?
C6 C1 1.4990(19) . ?
C1 H1A 0.9602 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9595 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.4991(19) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N3 C6 C1 0(100) 6_565 . . . ?
C6 N3 C6 C1 0(100) 6_565 . . 6_565 ?
