0D hybrid indium halides with highly efficient intrinsic broadband light emissions
Li, Dong-Yang; Sun, Yu-Ming; Xu, Zi-Yan; Xiao, Pan-Chao; Song, Jun-Hua; Lei, Xiao-Wu; Chen, Guang; Yue, Cheng-Yang; Chemical Communications  (2022) –; doi:10.1039/D2CC02148J

data_7130397
_publ_section_title
;
 0D hybrid indium halides with highly efficient intrinsic broadband light
 emissions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02148J
_journal_year                    2022
_chemical_formula_moiety         'Br6 In, Br, 2(C6 H16 N2), 2(H2 O)'
_chemical_formula_sum            'C12 H36 Br7 In N4 O2'
_chemical_formula_weight         942.64
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-04-06
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-04-12 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7222(10)
_cell_length_b                   12.5328(11)
_cell_length_c                   9.6047(8)
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.38
_cell_volume                     1411.0(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0583
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16742
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.708
_diffrn_reflns_theta_min         2.120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.763
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.034(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0544
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2827
_reflns_number_total             3306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02148j2.cif
_cod_data_source_block           1
_cod_database_code               7130397
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.412
_shelx_estimated_absorpt_t_min   0.358
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.96601
 0.03399
2. Restrained distances
 H2E-H2_$1
 2.1 with sigma of 0.01
3.a Free rotating group:
 O2(H2D,H2E)
3.b Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B)
3.d Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              2774
_shelx_hkl_checksum              26178
_shelx_fab_checksum              89292
_olex2_submission_special_instructions 'No special instructions were received'