#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:04:14 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302602 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719359.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_7719359
loop_
_publ_author_name
'Zan, Hong-Zhao'
'Wang, Xiao-Zhong'
'Zhao, Hai-Xin'
'Wang, Shou-Wang'
'Chen, Lei'
'Wang, Hao-Yuan'
'Zhao, Lai-Zhi'
'Zhang, Xiao-De'
'Kong, Xiang-Wen'
_publ_section_title
;
 Stable zero-dimensional hybrid indium-based halides with yellow to orange
 light emission.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13909
_journal_page_last               13917
_journal_paper_doi               10.1039/d5dt01382h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Br6 In, Br, C10 H28 N4, 6(H2 O)'
_chemical_formula_sum            'C10 H40 Br7 In N4 O6'
_chemical_formula_weight         986.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2n3385
_audit_creation_date             2025-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-05 deposited with the CCDC.	2025-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                93.576(2)
_cell_angle_beta                 110.2500(10)
_cell_angle_gamma                99.2030(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3155(3)
_cell_length_b                   9.7152(4)
_cell_length_c                   9.9641(4)
_cell_measurement_reflns_used    5329
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.66
_cell_volume                     739.44(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_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       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12724
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    10.284
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2994
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1722 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.4015.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0064(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+0.1512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2182
_reflns_number_total             2614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01382h2.cif
_cod_data_source_block           (BAPP)(InBr6)Br6H2O
_cod_depositor_comments
'Adding full bibliography for 7719359--7719361.cif.'
_cod_database_code               7719359
_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_max   0.426
_shelx_estimated_absorpt_t_min   0.426
_olex2_refinement_description
;
1. Others
 Sof(O3)=Sof(H3A)=Sof(H3B)=1-FVAR(1)
 Sof(O2)=Sof(H2A)=Sof(H2B)=FVAR(1)
 Fixed Sof: Br00(0.5)
2.a Riding coordinates:
 O(HA,HB), O2(H2A,H2B), O3(H3A,H3B)
2.b Free rotating group:
 O1(H1A,H1B)
2.c Ternary CH refined with riding coordinates:
 N006(H006)
2.d Secondary CH2 refined with riding coordinates:
 C009(H00D,H00E), C00B(H00F,H00G), C00C(H00H,H00I), C00D(H00J,H00K), C00E(H00L,
 H00M)
2.e Idealised Me refined as rotating group:
 N008(H00A,H00B,H00C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
In01 In 1.000000 0.500000 0.500000 0.02809(14) Uani 1 2 d S . P . .
Br02 Br 1.05920(6) 0.73093(4) 0.38136(5) 0.03433(14) Uani 1 1 d . . . . .
Br03 Br 0.78773(6) 0.61084(5) 0.60917(5) 0.03667(15) Uani 1 1 d . . . . .
Br04 Br 0.72112(6) 0.39005(5) 0.26155(5) 0.03864(15) Uani 1 1 d . . . . .
Br00 Br 0.84525(18) -0.04198(12) 0.95305(14) 0.0560(3) Uani 0.5 1 d . . P A -1
N006 N 0.8237(4) 0.4426(3) 0.8963(3) 0.0251(7) Uani 1 1 d . . . . .
H006 H 0.845926 0.455368 0.807042 0.030 Uiso 1 1 calc R U . . .
O O 0.5186(5) -0.1219(3) 0.6281(4) 0.0558(10) Uani 1 1 d . . . . .
HA H 0.592817 -0.114518 0.713351 0.084 Uiso 1 1 d R U . . .
HB H 0.448758 -0.199093 0.618619 0.084 Uiso 1 1 d R U . . .
N008 N 0.3036(5) 0.0868(4) 0.5900(5) 0.0503(11) Uani 1 1 d . . . . .
H00A H 0.292657 0.123759 0.508568 0.060 Uiso 1 1 calc R U . . .
H00B H 0.198773 0.044984 0.587022 0.060 Uiso 1 1 calc R U . . .
H00C H 0.372399 0.023790 0.600075 0.060 Uiso 1 1 calc R U . . .
C009 C 0.9408(5) 0.3504(4) 0.9774(5) 0.0272(9) Uani 1 1 d . . . . .
H00D H 0.915114 0.260294 0.919088 0.033 Uiso 1 1 calc R U . . .
H00E H 0.918273 0.333979 1.064914 0.033 Uiso 1 1 calc R U . . .
O1 O 0.0491(7) -0.0615(4) 0.6895(5) 0.0815(14) Uani 1 1 d G . . . .
H1A H 0.002970 -0.148391 0.673579 0.122 Uiso 1 1 d G U . . .
H1B H 0.109772 -0.047223 0.779181 0.122 Uiso 1 1 d G U . . .
C00B C 0.8691(5) 0.5842(4) 0.9838(5) 0.0268(9) Uani 1 1 d . . . . .
H00F H 0.844476 0.574392 1.071451 0.032 Uiso 1 1 calc R U . . .
H00G H 0.796878 0.645588 0.929307 0.032 Uiso 1 1 calc R U . . .
C00C C 0.5688(5) 0.2568(4) 0.7396(5) 0.0367(11) Uani 1 1 d . . . . .
H00H H 0.580579 0.285810 0.651541 0.044 Uiso 1 1 calc R U . . .
H00I H 0.637901 0.185080 0.769586 0.044 Uiso 1 1 calc R U . . .
C00D C 0.3812(6) 0.1991(5) 0.7134(5) 0.0408(11) Uani 1 1 d . . . . .
H00J H 0.372267 0.162094 0.799302 0.049 Uiso 1 1 calc R U . . .
H00K H 0.315787 0.274513 0.695053 0.049 Uiso 1 1 calc R U . . .
C00E C 0.6332(5) 0.3813(4) 0.8560(5) 0.0325(10) Uani 1 1 d . . . . .
H00L H 0.565865 0.453585 0.823043 0.039 Uiso 1 1 calc R U . . .
H00M H 0.612956 0.352293 0.941164 0.039 Uiso 1 1 calc R U . . .
O2 O 0.5663(13) 0.0633(10) 1.0444(11) 0.090(4) Uani 0.477(7) 1 d . . P B -1
H2A H 0.475484 0.029038 1.061106 0.134 Uiso 0.477(7) 1 d R U P B -1
H2B H 0.627168 0.131143 1.109293 0.134 Uiso 0.477(7) 1 d R U P B -1
O3 O 0.7301(13) -0.0997(12) 0.9177(11) 0.107(4) Uani 0.523(7) 1 d . . P B -2
H3A H 0.655388 -0.074476 0.845758 0.161 Uiso 0.523(7) 1 d R U P B -2
H3B H 0.817462 -0.102564 0.892588 0.161 Uiso 0.523(7) 1 d R U P B -2
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'
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
Br02 In01 Br02 180.0 2_766 . ?
Br02 In01 Br03 91.369(13) . . ?
Br02 In01 Br03 88.631(13) . 2_766 ?
Br02 In01 Br03 88.632(13) 2_766 . ?
Br02 In01 Br03 91.368(13) 2_766 2_766 ?
Br02 In01 Br04 90.831(14) 2_766 2_766 ?
Br02 In01 Br04 89.169(14) . 2_766 ?
Br02 In01 Br04 90.830(14) . . ?
Br02 In01 Br04 89.169(14) 2_766 . ?
Br03 In01 Br03 180.0 2_766 . ?
Br04 In01 Br03 90.870(14) 2_766 . ?
Br04 In01 Br03 89.130(15) 2_766 2_766 ?
Br04 In01 Br03 89.129(15) . . ?
Br04 In01 Br03 90.871(14) . 2_766 ?
Br04 In01 Br04 180.0 2_766 . ?
C009 N006 H006 108.0 . . ?
C009 N006 C00B 109.3(3) . . ?
C009 N006 C00E 113.2(3) . . ?
C00B N006 H006 108.0 . . ?
C00B N006 C00E 110.4(3) . . ?
C00E N006 H006 108.0 . . ?
HA O HB 104.5 . . ?
H00A N008 H00B 109.5 . . ?
H00A N008 H00C 109.5 . . ?
H00B N008 H00C 109.5 . . ?
C00D N008 H00A 109.5 . . ?
C00D N008 H00B 109.5 . . ?
C00D N008 H00C 109.5 . . ?
N006 C009 H00D 109.3 . . ?
N006 C009 H00E 109.3 . . ?
N006 C009 C00B 111.5(3) . 2_767 ?
H00D C009 H00E 108.0 . . ?
C00B C009 H00D 109.3 2_767 . ?
C00B C009 H00E 109.3 2_767 . ?
H1A O1 H1B 104.5 . . ?
N006 C00B C009 111.4(3) . 2_767 ?
N006 C00B H00F 109.3 . . ?
N006 C00B H00G 109.3 . . ?
C009 C00B H00F 109.3 2_767 . ?
C009 C00B H00G 109.3 2_767 . ?
H00F C00B H00G 108.0 . . ?
H00H C00C H00I 108.3 . . ?
C00D C00C H00H 109.9 . . ?
C00D C00C H00I 109.9 . . ?
C00D C00C C00E 108.9(4) . . ?
C00E C00C H00H 109.9 . . ?
C00E C00C H00I 109.9 . . ?
N008 C00D C00C 112.0(4) . . ?
N008 C00D H00J 109.2 . . ?
N008 C00D H00K 109.2 . . ?
C00C C00D H00J 109.2 . . ?
C00C C00D H00K 109.2 . . ?
H00J C00D H00K 107.9 . . ?
N006 C00E C00C 113.2(3) . . ?
N006 C00E H00L 108.9 . . ?
N006 C00E H00M 108.9 . . ?
C00C C00E H00L 108.9 . . ?
C00C C00E H00M 108.9 . . ?
H00L C00E H00M 107.8 . . ?
H2A O2 H2B 109.5 . . ?
H3A O3 H3B 104.5 . . ?
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
In01 Br02 2.6558(4) 2_766 ?
In01 Br02 2.6558(4) . ?
In01 Br03 2.6925(4) . ?
In01 Br03 2.6925(4) 2_766 ?
In01 Br04 2.6909(5) 2_766 ?
In01 Br04 2.6909(5) . ?
N006 H006 0.9800 . ?
N006 C009 1.493(5) . ?
N006 C00B 1.501(5) . ?
N006 C00E 1.501(5) . ?
O HA 0.8500 . ?
O HB 0.8500 . ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
N008 H00C 0.8900 . ?
N008 C00D 1.476(6) . ?
C009 H00D 0.9700 . ?
C009 H00E 0.9700 . ?
C009 C00B 1.509(5) 2_767 ?
O1 H1A 0.8500 . ?
O1 H1B 0.8501 . ?
C00B H00F 0.9700 . ?
C00B H00G 0.9700 . ?
C00C H00H 0.9700 . ?
C00C H00I 0.9700 . ?
C00C C00D 1.495(6) . ?
C00C C00E 1.511(6) . ?
C00D H00J 0.9700 . ?
C00D H00K 0.9700 . ?
C00E H00L 0.9700 . ?
C00E H00M 0.9700 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8500 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?
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
C009 N006 C00B C009 56.3(5) . . . 2_767 ?
C009 N006 C00E C00C -71.0(5) . . . . ?
C00B N006 C009 C00B -56.4(5) . . . 2_767 ?
C00B N006 C00E C00C 166.2(4) . . . . ?
C00D C00C C00E N006 176.9(4) . . . . ?
C00E N006 C009 C00B -179.8(3) . . . 2_767 ?
C00E N006 C00B C009 -178.6(3) . . . 2_767 ?
C00E C00C C00D N008 173.8(4) . . . . ?
