Negative/Zero Thermal Quenching of Luminescence <i>via</i> Electronic Structural Transition in Copper-Iodide Cluster-Based Coordination Networks.
Li, Miao; Cheng, Zhiqiang; Wang, Xiaoling; Yu, Zongsu; Zhou, Mingren; Miao, Huixian; Zhaxi, Wenjiang; Huang, Wei; Ma, Xiao; Chen, Qun; Jiang, Shenlong; Zhang, Qun; Wu, Dayu; The journal of physical chemistry letters 12 (2021) 8237–8245; doi:10.1021/acs.jpclett.1c02426

data_8000536
_publ_section_title
;
 Negative/Zero Thermal Quenching of Luminescence <i>via</i> Electronic
 Structural Transition in Copper-Iodide Cluster-Based Coordination
 Networks.
;
_journal_issue                   34
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              8237
_journal_page_last               8245
_journal_paper_doi               10.1021/acs.jpclett.1c02426
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C36 H28 Cu4 I4 N8 O2'
_chemical_formula_weight         1366.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                91.932(2)
_cell_angle_beta                 101.499(2)
_cell_angle_gamma                103.064(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3279(4)
_cell_length_b                   13.1429(3)
_cell_length_c                   15.9454(2)
_cell_measurement_reflns_used    20338
_cell_measurement_temperature    330(2)
_cell_measurement_theta_max      75.6990
_cell_measurement_theta_min      2.8320
_cell_volume                     2059.02(10)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      330(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.812
_diffrn_reflns_theta_min         2.838
_exptl_absorpt_coefficient_mu    26.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.783
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0382P)^2^+7.6426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6122
_reflns_number_total             8242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c02426_si_008.cif
_cod_data_source_block           1-330k
_cod_database_code               8000536
_shelxl_version_number           2014/6
_shelx_res_checksum              76360
_shelx_hkl_checksum              32221