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_1570869
_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, C3 H12 N2, 2(C12 H24 O6)'
_chemical_formula_sum            'C27 H60 Cl6 N2 O12 Sb'
_chemical_formula_weight         939.22
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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                   10.11536(4)
_cell_length_b                   10.11536(4)
_cell_length_c                   38.9841(2)
_cell_measurement_reflns_used    18456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9350
_cell_measurement_theta_min      3.8580
_cell_volume                     3988.87(3)
_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    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_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  0.0716
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            26882
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.096
_diffrn_reflns_theta_min         5.542
_exptl_absorpt_coefficient_mu    9.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28800
_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            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       block
_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         1.217
_refine_diff_density_min         -2.317
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details
;
 Flack x determined using 1533 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0652
_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^)+(0.1004P)^2^+22.1723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.657
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                4019
_reflns_number_total             4115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06362c2.cif
_cod_data_source_block           s-sb
_cod_depositor_comments
'Adding full bibliography for 1570866--1570869.cif.'
_cod_original_cell_volume        3988.87(4)
_cod_database_code               1570869
_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. Restrained distances
 Sb1-Cl1
 2.55 with sigma of 0.02
 Sb1-Cl1 \\sim Sb1-Cl2 \\sim Sb1-Cl3
 with sigma of 0.02
 Sb1-Cl3 \\sim Sb1-Cl1 \\sim Sb1-Cl2
 with sigma of 0.02
 C2-H2b \\sim C2-H2a
 with sigma of 0.02
3. Rigid bond restraints
 N1, C14, C13, C14, C14, C15
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim C14 \\sim C13 \\sim C14 \\sim C14 \\sim C15: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C15) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(N2)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl3) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2)
\\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C14) = Uanis(C13) = Uanis(N1) = Uanis(C15) = Uanis(N2)
5. Rigid body (RIGU) restrains
 Cl1, Cl2, Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl2, Cl3, Cl3, Cl1, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C15(0.5) H15a(0.5) H15b(0.5) H15c(0.5) N2(0.5) H2c(0.5) H2d(0.5)
 H2e(0.5) C13(0.5) H13a(0.5) H13b(0.5) C14(0.5) H14(0.5) N1(0.5) H1c(0.5)
 H1d(0.5) H1e(0.5)
 Fixed Y: C14(0.32886)
7.a Riding coordinates:
 C15(H15a,H15b,H15c), N2(H2c,H2d,H2e), C13(H13a,H13b), N1(H1c,H1d,H1e)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b),
 C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b), C12(H12a,H12b)
;
_shelx_res_checksum              29301
_olex2_submission_special_instructions 'No special instructions were received'