Self-Trapped Exciton Emission in a Zero-Dimensional (TMA)<sub>2</sub>SbCl<sub>5</sub>·DMF Single Crystal and Molecular Dynamics Simulation of Structural Stability.
Wei, Qilin; Chang, Tong; Zeng, Ruosheng; Cao, Sheng; Zhao, Jialong; Han, Xinxin; Wang, Lishuang; Zou, Bingsuo; The journal of physical chemistry letters  (2021) 7091–7099; doi:10.1021/acs.jpclett.1c02119

data_8000521
_publ_section_title
;
 Self-Trapped Exciton Emission in a Zero-Dimensional
 (TMA)<sub>2</sub>SbCl<sub>5</sub>&#x00B7;DMF Single Crystal and Molecular
 Dynamics Simulation of Structural Stability.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              7091
_journal_page_last               7099
_journal_paper_doi               10.1021/acs.jpclett.1c02119
_journal_year                    2021
_chemical_formula_moiety         'Cl5 Sb, C3 H7 N O, 2(C3 H10 N)'
_chemical_formula_sum            'C9 H27 Cl5 N3 O Sb'
_chemical_formula_weight         492.33
_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             2020-08-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1372(3)
_cell_length_b                   17.9515(7)
_cell_length_c                   12.0858(5)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      3.01
_cell_volume                     1982.32(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_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  0.0239
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32396
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         2.031
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.063
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0548 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.3986.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0322P)^2^+4.4803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3900
_reflns_number_total             4037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c02119_si_002.cif
_cod_data_source_block           mo_0819_2_0m
_cod_database_code               8000521
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.820
_shelx_estimated_absorpt_t_min   0.683
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 O1(H1)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C9(H9a,
 H9b,H9c), C5(H5a,H5b,H5c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c)
;
_shelx_res_checksum              5753
_shelx_hkl_checksum              93808
_olex2_submission_special_instructions 'No special instructions were received'