Multi-stimuli-responsive luminescence enabled by crown ether anchored chiral antimony halide phosphors.
Han, Xiao; Cheng, Puxin; Han, Shanshan; Wang, Zhihua; Guan, Junjie; Han, Wenqing; Shi, Rongchao; Chen, Songhua; Zheng, Yongshen; Xu, Jialiang; Bu, Xian-He; Chemical science 15 (2024) 3530–3538; doi:10.1039/d3sc06362c

data_1570866
_publ_section_title
;
 Multi-stimuli-responsive luminescence enabled by crown ether anchored
 chiral antimony halide phosphors.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3530
_journal_page_last               3538
_journal_paper_doi               10.1039/d3sc06362c
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'Cl6 Sb, 2(C12 H23 O6), C3 H14 N2'
_chemical_formula_sum            'C27 H60 Cl6 N2 O12 Sb'
_chemical_formula_weight         939.22
_chemical_name_systematic        R-Sb
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-07
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-07 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.11990(10)
_cell_length_b                   10.11990(10)
_cell_length_c                   38.9943(4)
_cell_measurement_reflns_used    12600
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5270
_cell_measurement_theta_min      4.4750
_cell_volume                     3993.50(7)
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            23730
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.149
_diffrn_reflns_theta_min         4.514
_exptl_absorpt_coefficient_mu    9.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       plate
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.199
_refine_diff_density_min         -2.515
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details
;
 Flack x determined using 1498 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+15.9353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.1875
_reflns_Friedel_coverage         0.651
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                3972
_reflns_number_total             4107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06362c2.cif
_cod_data_source_block           r-18-sbcl
_cod_depositor_comments
'Adding full bibliography for 1570866--1570869.cif.'
_cod_original_cell_volume        3993.50(9)
_cod_database_code               1570866
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.275
_shelx_estimated_absorpt_t_min   0.248
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C2(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B), C10(H10A,H10B),
 C12(H12A,H12B), C11(H11A,H11B), C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B), C5(H5A,
 H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4)
3.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              75197
_olex2_submission_special_instructions 'No special instructions were received'