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#$Date: 2024-08-05 20:30:55 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133156.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_7133156
loop_
_publ_author_name
'Biswas, Shuva'
'Mandal, Arnab'
'Swain, Diptikanta'
'Biswas, Kanishka'
_publ_section_title
;
 Synthesis and soft crystal structure-induced broad emission of
 (NH₃C₆H₁₂NH₃)InBr₅·2H₂O.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7757
_journal_page_last               7760
_journal_paper_doi               10.1039/d4cc01822b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C6 H22 Br5 In N2 O2'
_chemical_formula_weight         668.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-13 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.264(3)
_cell_length_b                   7.9353(11)
_cell_length_c                   11.0226(13)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.73
_cell_volume                     1772.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            62850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.142
_diffrn_reflns_theta_min         2.731
_exptl_absorpt_coefficient_mu    12.597
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.506
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.233
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0304
_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)+(0.0429P)²+5.4870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1896
_reflns_number_total             2102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01822b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7133156--7133157.cif.'
_cod_database_code               7133156
_shelx_shelxl_version_number     2018/3
_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   0.168
_shelx_estimated_absorpt_t_max   0.366
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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 0.34735(2) 0.250000 0.12832(4) 0.03382(13) Uani 1 2 d S T P . .
Br3 Br 0.46943(3) 0.250000 0.20333(7) 0.05163(19) Uani 1 2 d S T P . .
Br1 Br 0.37303(2) 0.01211(6) -0.03721(4) 0.04757(15) Uani 1 1 d . . . . .
Br2 Br 0.30218(3) 0.01595(7) 0.27590(5) 0.05220(16) Uani 1 1 d . . . . .
O1W O 0.2443(2) 0.250000 0.0426(4) 0.0658(17) Uani 1 2 d DS T P . .
O2W O 0.1413(3) 0.250000 0.1961(6) 0.084(2) Uani 1 2 d DS T P . .
N1 N 0.2600(3) 0.250000 0.5344(5) 0.0576(17) Uani 1 2 d DS T P . .
H1A H 0.224055 0.250000 0.580736 0.086 Uiso 1 2 calc R U P . .
H1B H 0.260157 0.341576 0.487815 0.086 Uiso 0.5 1 calc R U P . .
H1C H 0.260157 0.158424 0.487815 0.086 Uiso 0.5 1 calc R U P . .
N8 N 0.5139(3) 0.250000 0.8887(5) 0.066(2) Uani 1 2 d S T P . .
H8A H 0.546183 0.250000 0.943466 0.099 Uiso 1 2 calc R U P . .
H8B H 0.489089 0.341576 0.898494 0.099 Uiso 0.5 1 calc R U P . .
H8C H 0.489089 0.158424 0.898494 0.099 Uiso 0.5 1 calc R U P . .
C2 C 0.3167(4) 0.250000 0.6088(8) 0.122(2) Uani 1 2 d DS TU P . .
H2A H 0.311538 0.347513 0.661009 0.147 Uiso 0.5 1 calc R U P . .
H2B H 0.311538 0.152487 0.661009 0.147 Uiso 0.5 1 calc R U P . .
C3 C 0.3824(4) 0.250000 0.5762(9) 0.122(2) Uani 1 2 d DS TU P . .
H3A H 0.390001 0.348281 0.525767 0.147 Uiso 0.5 1 calc R U P . .
H3B H 0.390001 0.151719 0.525767 0.147 Uiso 0.5 1 calc R U P . .
C4 C 0.4307(4) 0.250000 0.6680(9) 0.122(2) Uani 1 2 d DS TU P . .
H4A H 0.419999 0.347366 0.717456 0.147 Uiso 0.5 1 calc R U P . .
H4B H 0.419999 0.152634 0.717455 0.147 Uiso 0.5 1 calc R U P . .
C5 C 0.4987(4) 0.250000 0.6626(7) 0.122(2) Uani 1 2 d DS TU P . .
H5 H 0.498666 0.373499 0.662573 0.147 Uiso 0.5 1 calc R U P . .
C6 C 0.5363(5) 0.250000 0.5484(8) 0.122(2) Uani 1 2 d DS TU P . .
H6A H 0.582666 0.250000 0.566133 0.183 Uiso 1 2 calc R U P . .
H6B H 0.525361 0.151222 0.502316 0.183 Uiso 0.5 1 calc R U P . .
H6C H 0.525361 0.348778 0.502317 0.183 Uiso 0.5 1 calc R U P . .
C7 C 0.5424(3) 0.250000 0.7666(6) 0.0482(16) Uani 1 2 d DS T P . .
H7A H 0.570607 0.348268 0.759962 0.058 Uiso 0.5 1 calc R U P . .
H7B H 0.570607 0.151732 0.759962 0.058 Uiso 0.5 1 calc R U P . .
H1WA H 0.237(4) 0.250000 -0.0452(11) 0.058 Uiso 1 2 d DS U P . .
H1WB H 0.2030(13) 0.250000 0.089(4) 0.058 Uiso 1 2 d DS U P . .
H2WA H 0.138(3) 0.133(2) 0.224(4) 0.058 Uiso 1 1 d D U . . .
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'
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'
O O 0.0106 0.0060 '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
O1W In1 Br3 174.14(12) . . ?
O1W In1 Br2 86.44(9) . 7_565 ?
Br3 In1 Br2 97.69(2) . 7_565 ?
O1W In1 Br2 86.44(9) . . ?
Br3 In1 Br2 97.69(2) . . ?
Br2 In1 Br2 89.71(3) 7_565 . ?
O1W In1 Br1 84.04(9) . 7_565 ?
Br3 In1 Br1 91.814(19) . 7_565 ?
Br2 In1 Br1 89.498(19) 7_565 7_565 ?
Br2 In1 Br1 170.48(2) . 7_565 ?
O1W In1 Br1 84.04(9) . . ?
Br3 In1 Br1 91.814(19) . . ?
Br2 In1 Br1 170.48(2) 7_565 . ?
Br2 In1 Br1 89.499(19) . . ?
Br1 In1 Br1 89.71(3) 7_565 . ?
C3 C2 N1 129.4(8) . . ?
C2 C3 C4 119.0(8) . . ?
C5 C4 C3 131.5(9) . . ?
C4 C5 C7 125.2(8) . . ?
C4 C5 C6 123.7(8) . . ?
C7 C5 C6 111.1(7) . . ?
C5 C7 N8 119.1(6) . . ?
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 O1W 2.291(5) . ?
In1 Br3 2.6083(8) . ?
In1 Br2 2.6331(6) 7_565 ?
In1 Br2 2.6331(6) . ?
In1 Br1 2.6765(6) 7_565 ?
In1 Br1 2.6765(6) . ?
N1 C2 1.410(7) . ?
N8 C7 1.465(9) . ?
C2 C3 1.380(8) . ?
C3 C4 1.408(8) . ?
C4 C5 1.378(8) . ?
C5 C7 1.448(8) . ?
C5 C6 1.471(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA Br2 0.9800(10) 2.995(12) 3.740(4) 133.7(12) 8_665 yes
O1W H1WB O2W 0.9800(10) 1.720(13) 2.686(8) 168(4) . yes
O2W H2WA Br1 0.9799(10) 2.88(4) 3.613(5) 132(4) 2 yes
N1 H1A Br2 0.89 3.06 3.623(5) 123.1 2 yes
N1 H1A Br2 0.89 3.06 3.623(5) 123.1 8_666 yes
