Negative thermal quenching of photoluminescence in a copper-organic framework emitter.
Wu, Ting; Jiang, Shenlong; Samanta, Pabitra Narayan; Xie, Yangbin; Li, Jipeng; Wang, Xiaoling; Devashis, Majumdar; Gu, Xiangwei; Wang, Yusong; Huang, Wei; Zhang, Qun; Leszczynski, Jerzy; Wu, Dayu; Chemical communications (Cambridge, England) 56 (2020) 12057–12060; doi:10.1039/d0cc04788k

data_7127745
_publ_section_title
;
 Negative thermal quenching of photoluminescence in a copper-organic
 framework emitter.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12057
_journal_page_last               12060
_journal_paper_doi               10.1039/d0cc04788k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C5 H6 Cu2 I2 N2'
_chemical_formula_weight         475.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-05-09 deposited with the CCDC.	2020-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.458(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5218(4)
_cell_length_b                   4.2497(2)
_cell_length_c                   19.6222(8)
_cell_measurement_reflns_used    3962
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      30.1790
_cell_measurement_theta_min      2.0640
_cell_volume                     960.75(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  HyPix
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6063
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.043
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    10.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.284
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.645
_refine_diff_density_min         -2.453
_refine_diff_density_rms         0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0967P)^2^+1.2207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1426
_reflns_number_total             1673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04788k4.cif
_cod_data_source_block           220k
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127745
_shelxl_version_number           2014/6
_shelx_res_checksum              45466