Zero-Dimensional Lead-Free Halide with Indirect Optical Gap and Enhanced Photoluminescence by Sb Doping.
Lin, Jiawei; Liu, Kunjie; Ruan, Hang; Sun, Niu; Chen, Xin; Zhao, Jing; Guo, Zhongnan; Liu, Quanlin; Yuan, Wenxia; The journal of physical chemistry letters  (2021) 198–207; doi:10.1021/acs.jpclett.1c03649

data_8000561
_publ_section_title
;
 Zero-Dimensional Lead-Free Halide with Indirect Optical Gap and Enhanced
 Photoluminescence by Sb Doping.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              198
_journal_page_last               207
_journal_paper_doi               10.1021/acs.jpclett.1c03649
_journal_year                    2021
_chemical_formula_moiety         'Br5 Sb, 2(C7 H8 N3)'
_chemical_formula_sum            'C14 H16 Br5 N6 Sb'
_chemical_formula_weight         789.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.667(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3309(6)
_cell_length_b                   15.6212(10)
_cell_length_c                   14.2713(9)
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      3.01
_cell_volume                     2182.0(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0527
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43994
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         2.143
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.433
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0992 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.3514. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0252P)^2^+0.6449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3841
_reflns_number_total             4421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c03649_si_004.cif
_cod_data_source_block           mo_0416_10_0m
_cod_database_code               8000561
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5A), N6(H6A), N3(H3), C3(H3A), C6(H6), C13(H13), C5(H5), C4(H4),
 C12(H12), C10(H10), C11(H11)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N4(H4A,H4B)
;
_shelx_res_checksum              32233
_shelx_hkl_checksum              8932
_olex2_submission_special_instructions 'No special instructions were received'