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_1570868
_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         'Cl4 Sb, 3(Cl), 2(C3 H12 N2)'
_chemical_formula_sum            'C6 H24 Cl7 N4 Sb'
_chemical_formula_weight         522.19
_chemical_name_systematic        'S-er an-SbCl'
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-23
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-10-25 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                   9.16220(10)
_cell_length_b                   10.5718(2)
_cell_length_c                   19.3536(4)
_cell_measurement_reflns_used    14861
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.7080
_cell_measurement_theta_min      3.8050
_cell_volume                     1874.61(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.911
_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    -43.00 -18.00   0.50    0.50    --   -1.10 -12.00-113.00   50
  2  \w    -19.00  32.00   0.50    0.50    --   -1.10 -82.00-180.00  102
  3  \w    -22.00  31.00   0.50    0.50    --   -1.10 -77.00  90.00  106
  4  \w    -30.00  48.00   0.50    0.50    --    1.10  77.00-180.00  156
  5  \w     50.00  75.00   0.50    0.50    --    1.10  38.00 -90.00   50
  6  \w      0.00  27.00   0.50    0.50    --    1.10  38.00 -90.00   54
;
_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      0.0108510000
_diffrn_orient_matrix_UB_12      0.0339329000
_diffrn_orient_matrix_UB_13      -0.0312064000
_diffrn_orient_matrix_UB_21      -0.0056963000
_diffrn_orient_matrix_UB_22      -0.0571526000
_diffrn_orient_matrix_UB_23      -0.0190131000
_diffrn_orient_matrix_UB_31      -0.0764346000
_diffrn_orient_matrix_UB_32      0.0090127000
_diffrn_orient_matrix_UB_33      -0.0029623000
_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  0.0231
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18707
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.566
_diffrn_reflns_theta_min         3.618
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85186
_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    1.850
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 1989 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         4998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0135
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0103P)^2^+0.2463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0288
_refine_ls_wR_factor_ref         0.0289
_reflns_Friedel_coverage         0.693
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.818
_reflns_number_gt                4923
_reflns_number_total             4998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06362c2.cif
_cod_data_source_block           s-eran-sbcl
_cod_depositor_comments
'Adding full bibliography for 1570866--1570869.cif.'
_cod_database_code               1570868
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.639
_shelx_estimated_absorpt_t_min   0.439
_reflns_odcompleteness_completeness 99.46
_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.a Ternary CH refined with riding coordinates:
 C00E(H00u), C00F(H00g)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00s,H00t), C00I(H00k,H00l)
2.c Idealised Me refined as rotating group:
 N009(H00a,H00b,H00c), N00A(H00m,H00n,H00o), N00B(H00p,H00q,H00r), N00C(H00d,
 H00e,H00f), C00G(H00v,H00w,H00x), C00H(H00h,H00i,H00j)
;
_shelx_res_checksum              72839
_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 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.880