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_1570867
_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_formula_moiety         'Cl6 Sb, 0.5(C6 H24 N4), 2(C12 H24 O6)'
_chemical_formula_sum            'C27 H60 Cl6 N2 O12 Sb'
_chemical_formula_weight         939.22
_chemical_name_systematic        rac-Sb
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_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                 97.826(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3335(2)
_cell_length_b                   14.7221(4)
_cell_length_c                   13.4584(4)
_cell_measurement_reflns_used    12798
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.5940
_cell_measurement_theta_min      3.8090
_cell_volume                     2028.37(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      7.00  32.00   0.50    1.09    --   -1.10  29.00-109.00   50
  2  \w    -40.00  -7.00   0.50    1.09    --    1.10 -29.00  89.00   66
  3  \w     65.00  90.00   0.50    1.09    --    1.10  29.00-109.00   50
  4  \w     23.00  49.00   0.50    1.09    --    1.10  29.00-109.00   52
  5  \w    -57.00 -32.00   0.50    1.09    --   -1.10 -29.00  89.00   50
  6  \w    -34.00  18.00   0.50    1.09    --   -1.10 -82.00-180.00  104
  7  \w    -39.00  31.00   0.50    1.09    --   -1.10 -82.00 120.00  140
  8  \w    -39.00   7.00   0.50    1.09    --   -1.10 -82.00  30.00   92
  9  \w    -39.00   4.00   0.50    1.09    --    1.10 -82.00 -90.00   86
 10  \w     14.00  40.00   0.50    1.09    --    1.10  77.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0180187000
_diffrn_orient_matrix_UB_12      -0.0180999000
_diffrn_orient_matrix_UB_13      -0.0449769000
_diffrn_orient_matrix_UB_21      0.0668658000
_diffrn_orient_matrix_UB_22      0.0031150000
_diffrn_orient_matrix_UB_23      0.0204244000
_diffrn_orient_matrix_UB_31      -0.0026359000
_diffrn_orient_matrix_UB_32      -0.0445309000
_diffrn_orient_matrix_UB_33      0.0197529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28768
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_min         3.623
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90139
_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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5617
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1472P)^2^+10.8438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2833
_refine_ls_wR_factor_ref         0.2917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4835
_reflns_number_total             5617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06362c2.cif
_cod_data_source_block           rac-Sb
_cod_depositor_comments
'Adding full bibliography for 1570866--1570869.cif.'
_cod_database_code               1570867
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.805
_shelx_estimated_absorpt_t_min   0.602
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Uiso/Uaniso restraints and constraints
C5 \\sim C2 \\sim C4 \\sim C6 \\sim C1 \\sim C7 \\sim C9 \\sim C8 \\sim C3
\\sim C15 \\sim C11 \\sim C10 \\sim C13 \\sim C12 \\sim C14: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H2A(0.5) H2B(0.5) H2C(0.5) H2(0.5)
 H1D(0.5) H1E(0.5) H1F(0.5) H3A(0.5) H3B(0.5)
4.a Ternary CH refined with riding coordinates:
 C2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B),
 C3(H3A,H3B), C15(H15A,H15B), C11(H11A,H11B), C10(H10A,H10B), C13(H13A,H13B),
 C12(H12A,H12B), C14(H14A,H14B)
4.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), C1(H1D,H1E,H1F)
;
_shelx_res_checksum              8805
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.835