A Cu±Doped Zinc Organic Halide with Temperature-Dependent Dual-color Emission as Thermochromic Molecular Thermometer
Wu, Yu-Fang; Li, Ya-Hui; Sui, Zhi-Meng; Wei, Yu-Kun; Wei, Rui-Han; Chen, Xiao; Yang, Xiao-Hua; Chen, Zhi-Wei; Jing, Zhihong; Yue, Cheng-Yang; Dalton Transactions  (2025) –; doi:10.1039/D5DT02474A

data_7719928
_publ_section_title
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 A Cu+-Doped Zinc Organic Halide with Temperature-Dependent Dual-color
 Emission as Thermochromic Molecular Thermometer
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02474A
_journal_year                    2025
_chemical_formula_moiety         'Br4 Zn, 2(C19 H18 P)'
_chemical_formula_sum            'C38 H36 Br4 P2 Zn'
_chemical_formula_weight         939.62
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-02-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-21 deposited with the CCDC.	2025-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.865(2)
_cell_length_b                   10.865(2)
_cell_length_c                   58.926(18)
_cell_measurement_reflns_used    3662
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      2.27
_cell_volume                     6024(2)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            15900
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.015
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_min         2.074
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.695
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0960 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.8006.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00057(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0850P)^2^+20.0512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                850
_reflns_number_total             1186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02474a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        6025(3)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7719928
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Br2(0.166667) Zn1(0.166667) H1(0.333333) H2(0.333333) H8(0.333333)
3.a Aromatic/amide H refined with riding coordinates:
 C7(H3), C6(H4), C3(H7), C4(H6), C5(H5)
3.b Idealised Me refined as rotating group:
 C1(H1,H2,H8)
;
_shelx_res_checksum              10362
_olex2_submission_special_instructions 'No special instructions were received'