A deep-red-emission antimony(iii) chloride with dual-cations: extremely large Stokes shift due to high [SbCl6] distortion
Peng, Ying-Chen; Zhang, Zhi-Zhuan; Lin, Yang-Peng; Jin, Jian-Ce; Zhuang, Ting-Hui; Gong, Liao-Kuo; Wang, Ze-Ping; Du, Ke-Zhao; Huang, Xiao-Ying; Chemical Communications  (2021) –; doi:10.1039/D1CC05648D

data_7129341
_publ_section_title
;
 A deep-red-emission antimony(iii) chloride with dual-cations: extremely
 large Stokes shift due to high [SbCl6] distortion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05648D
_journal_year                    2021
_chemical_formula_sum            'C17 H31 Cl6 N6 Sb'
_chemical_formula_weight         653.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-17 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9017(5)
_cell_length_b                   16.1484(9)
_cell_length_c                   17.2408(9)
_cell_measurement_reflns_used    8515
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5780
_cell_measurement_theta_min      3.3090
_cell_volume                     2756.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18508
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.173
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51719
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1312
_refine_diff_density_max         1.041
_refine_diff_density_min         -2.768
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0400P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_full    0.921
_reflns_Friedel_fraction_max     0.721
_reflns_number_gt                6133
_reflns_number_total             6626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05648d2.cif
_cod_data_source_block           x
_cod_database_code               7129341
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              10668
_shelx_hkl_checksum              49062