Boosting the broadband orange emission in organic–inorganic hybrid (DPG)3InBr6via antimony doping
Jin, Shuya; Wei, Qilin; Peng, Hui; Ke, Bao; Lin, Wenchao; He, Bin; Zhong, Xianci; Zou, Bingsuo; New Journal of Chemistry 47 (2023) 8249–8257; doi:10.1039/D3NJ01019H

data_7062391
_publ_section_title
;
 Boosting the broadband orange emission in organic--inorganic hybrid
 (DPG)3InBr6via antimony doping
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8249
_journal_page_last               8257
_journal_paper_doi               10.1039/D3NJ01019H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'Br6 In1, 3(C13 H14 N3)'
_chemical_formula_sum            'C39 H42 Br6 In N9'
_chemical_formula_weight         1231.09
_chemical_name_systematic
'tris(N,N'-Diphenylquanidinum) hexabromoindium(iii)'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-04 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   16.613(3)
_cell_length_b                   16.613
_cell_length_c                   14.280(2)
_cell_measurement_reflns_used    2505
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.700
_cell_measurement_theta_min      2.452
_cell_volume                     3413.1(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         3.171
_diffrn_source                   TXS
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.826
_exptl_absorpt_correction_T_max  0.0469
_exptl_absorpt_correction_T_min  0.0180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0335 after correction.
The Ratio of minimum to maximum transmission is 0.3838.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       block
_exptl_crystal_F_000             1794
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1740
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0288
_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/[\s^2^(Fo^2^)+(0.0363P)^2^+6.5891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1332
_reflns_number_total             1740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01019h2.cif
_cod_data_source_block           220901h_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7062391.cif.
;
_cod_original_cell_volume        3413.1(13)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7062391
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.593
_shelx_estimated_absorpt_t_min   0.518
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2. Others
 Fixed Sof: C7(0.5) N2(0.5) H2(0.5) N1(0.5) H1(0.5) C9(0.5) H9(0.5) C8(0.5)
 C13(0.5) H13(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5) C10(0.5) H10(0.5)
 N3(0.5) H3A(0.5) H3B(0.5) C6(0.5) C5(0.5) H5(0.5) C4(0.5) H4(0.5) C3(0.5)
 H3(0.5) C2(0.5) H2A(0.5) C1(0.5) H1A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C9(H9), C13(H13), C12(H12), C11(H11), C10(H10), C5(H5),
 C4(H4), C3(H3), C2(H2A), C1(H1A)
3.b Fitted hexagon refined as free rotating group:
 C9(C8,C13,C12,C11,C10), C6(C5,C4,C3,C2,C1)
3.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_shelx_res_checksum              95627
_shelx_hkl_checksum              88712
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU