Zero-dimensional hybrid tin halides with stable broadband light emissions.
Lv, Jing-Ning; Zhang, Jie; Liu, Yu-Meng; Zhang, Shao-Ya; Deng, Xiang-Yuan; Xu, Man; Lei, Xiao-Wu; Chen, Zhi-Wei; Yue, Cheng-Yang; Dalton transactions (Cambridge, England : 2003) 53 (2024) 4698–4704; doi:10.1039/d3dt03937d

data_7715089
_publ_section_title
;
 Zero-dimensional hybrid tin halides with stable broadband light
 emissions.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4698
_journal_page_last               4704
_journal_paper_doi               10.1039/d3dt03937d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Br4 Sn, C10 H28 N4, 2(Br)'
_chemical_formula_sum            'C10 H28 Br6 N4 Sn'
_chemical_formula_weight         802.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-11-14 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.406(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7684(6)
_cell_length_b                   13.2865(5)
_cell_length_c                   11.4134(6)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.157
_cell_measurement_theta_min      2.475
_cell_volume                     2268.86(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.475
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    11.692
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1692 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.3644.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.2717
_refine_diff_density_max         2.388
_refine_diff_density_min         -2.072
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0704P)^2^+28.1658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1877
_reflns_number_total             2102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03937d2.cif
_cod_data_source_block           221019_z572_0m
_cod_depositor_comments
'Adding full bibliography for 7715089--7715090.cif.'
_cod_database_code               7715089
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.215
_shelx_estimated_absorpt_t_min   0.193
_olex2_refinement_description
;
1. Others
 Sof(Br5A)=0.5*(1-FVAR(2))
 Sof(Br5)=0.5*FVAR(2)
2.a Riding coordinates:
 N1(H1A,H1B,H1C), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_shelx_res_checksum              89092
_olex2_submission_special_instructions 'No special instructions were received'