Zero-dimensional organic–inorganic hybrid indium halide perovskite with broadband yellow light emission
Wang, Qi; Jiang, Wei; Xuan, Peng-Yao; Zhao, Ke; Fu, Xiu-Yue; Zhang, Xiao-Rui; Lei, Xiao-Wu; Yue, Cheng-Yang; Kong, Xiang-Wen; CrystEngComm 26 (2024) 6486–6492; doi:10.1039/D4CE00895B

data_7249491
_publ_section_title
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 Zero-dimensional organic--inorganic hybrid indium halide perovskite with
 broadband yellow light emission
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_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6486
_journal_page_last               6492
_journal_paper_doi               10.1039/D4CE00895B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'Cl6 In, Cl, 2(C5 H14 N2), 0.5(H4 O2)'
_chemical_formula_sum            'C10 H30 Cl7 In N4 O'
_chemical_formula_weight         585.35
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-07
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
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2024-08-07 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.989(9)
_cell_length_b                   9.949(3)
_cell_length_c                   7.723(3)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.67
_cell_volume                     2227.4(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26057
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.880
_diffrn_reflns_theta_min         1.405
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+1.4327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2502
_reflns_number_total             2964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00895b2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7249491.cif.'
_cod_database_code               7249491
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Sof: In1(0.5) Cl1(0.5) Cl2(0.5) Cl5(0.5) O1(0.5) H11(0.5) H12(0.5)
 N1(0.5) H1(0.5) H2(0.5) N2(0.5) H7(0.5) C3(0.5) H8(0.5) H9(0.5) H10(0.5)
 N3(0.5) H16(0.5) N4(0.5) H21(0.5) H22(0.5) C4(0.5) H13(0.5) H14(0.5) H15(0.5)
 Fixed U12: In1(0) Cl1(0) Cl2(0) Cl5(0) O1(0) N1(0) N2(0) C3(0) N3(0) N4(0)
 C4(0)
 Fixed U23: In1(0) Cl1(0) Cl2(0) Cl5(0) O1(0) N1(0) N2(0) C3(0) N3(0) N4(0)
 C4(0)
 Fixed Uiso: H11(0.108) H12(0.108) H1(0.038) H2(0.038) H7(0.03) H3(0.038)
 H4(0.038) H5(0.035) H6(0.035) H8(0.053) H9(0.053) H10(0.053) H16(0.048)
 H21(0.044) H22(0.044) H13(0.09) H14(0.09) H15(0.09) H17(0.049) H18(0.049)
 H19(0.046) H20(0.046)
 Fixed X: H11(0.638992) H12(0.64354) H1(0.808322) H2(0.805986) H7(0.680128)
 H3(0.779798) H4(0.741) H5(0.748974) H6(0.71026) H8(0.688711) H9(0.655848)
 H10(0.646881) H16(0.543407) H21(0.416796) H22(0.417436) H13(0.540567)
 H14(0.573683) H15(0.579441) H17(0.47748) H18(0.515286) H19(0.444453)
 H20(0.482329)
 Fixed Y: In1(0.75) Cl1(0.75) Cl2(0.75) Cl5(0.75) O1(0.75) H11(0.813613)
 H12(0.69659) N1(0.75) H1(0.75) H2(0.749999) N2(0.75) H7(0.749998) H3(0.547335)
 H4(0.621925) H5(0.623235) H6(0.547548) C3(0.75) H8(0.731478) H9(0.836396)
 H10(0.682126) N3(0.75) H16(0.750001) N4(0.75) H21(0.749998) H22(0.749999)
 C4(0.75) H13(0.737517) H14(0.834282) H15(0.678201) H17(0.623808) H18(0.547936)
 H19(0.547574) H20(0.622184)
 Fixed Z: H11(0.70509) H12(0.61975) H1(0.921648) H2(0.735394) H7(0.900514)
 H3(0.838389) H4(0.733848) H5(1.098972) H6(0.995669) H8(1.260819) H9(1.172956)
 H10(1.148979) H16(0.674664) H21(0.71594) H22(0.529505) H13(1.037032)
 H14(0.935971) H15(0.9184) H17(0.885351) H18(0.777421) H19(0.628924)
 H20(0.519725)
;
_shelx_res_checksum              61290
_shelx_hkl_checksum              90908
_olex2_submission_special_instructions 'No special instructions were received'