Realizing efficient broadband near-infrared emission and multimode photoluminescence switching <i>via</i> coordination structure modulation in Sb<sup>3+</sup>-doped 0D organic metal chlorides.
Yu, Shuiyue; Peng, Hui; Wei, Qilin; Li, Tongzhou; Huang, Weiguo; He, Xuefei; Du, Zhentao; Zhao, Jialong; Zou, Bingsuo; Materials horizons 11 (2024) 2230–2241; doi:10.1039/d3mh01962d

data_1571018
_publ_section_title
;
 Realizing efficient broadband near-infrared emission and multimode
 photoluminescence switching <i>via</i> coordination structure modulation
 in Sb<sup>3+</sup>-doped 0D organic metal chlorides.
;
_journal_issue                   9
_journal_name_full               'Materials horizons'
_journal_page_first              2230
_journal_page_last               2241
_journal_paper_doi               10.1039/d3mh01962d
_journal_volume                  11
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Cl4 Zn, 2(C20 H20 P)'
_chemical_formula_sum            'C40 H40 Cl4 P2 Zn'
_chemical_formula_weight         789.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-22
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2023-10-13 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.644(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.180(2)
_cell_length_b                   20.741(3)
_cell_length_c                   16.353(3)
_cell_measurement_reflns_used    2864
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.209
_cell_measurement_theta_min      2.373
_cell_volume                     3865.9(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11518
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_min         2.062
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0835 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.8149.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 2080 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0426
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.864
_reflns_Friedel_fraction_max     0.757
_reflns_number_gt                5876
_reflns_number_total             7788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh01962d2.cif
_cod_data_source_block           230521ph3_0m
_cod_depositor_comments
'Adding full bibliography for 1571018--1571019.cif.'
_cod_database_code               1571018
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              21894
_olex2_submission_special_instructions 'No special instructions were received'