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_7130398
_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         'Cl6 In, Cl, 3(O), 2(C6 H15 N2)'
_chemical_formula_sum            'C12 H30 Cl7 In N4 O3'
_chemical_formula_weight         641.38
_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'
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                   12.100(16)
_cell_length_b                   9.328(12)
_cell_length_c                   11.533(15)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.466
_cell_measurement_theta_min      2.140
_cell_volume                     1302(3)
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.4768
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10246
_diffrn_reflns_theta_full        35.886
_diffrn_reflns_theta_max         35.84
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.646
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6363
_exptl_crystal_description       block
_exptl_crystal_F_000             644.8233
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         0.9915
_refine_diff_density_min         -2.4055
_refine_diff_density_rms         0.1524
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_d_res_high            0.6069
_refine_ls_d_res_low             11.5334
_refine_ls_goodness_of_fit_ref   0.9901
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9901
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0905P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.443
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_gt                2706
_reflns_number_total             2913
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2cc02148j2.cif
_cod_data_source_block           1_CCDC1
_cod_original_sg_symbol_Hall     ' P 2 2ab'
_cod_database_code               7130398