New Cu(i) halide complexes showing TADF combined with room temperature phosphorescence: the balance tuned by halogens.
Baranov, Andrey Yu; Berezin, Alexey S.; Samsonenko, Denis G.; Mazur, Anton S.; Tolstoy, Peter M.; Plyusnin, Viktor F.; Kolesnikov, Ilya E.; Artem'ev, Alexander V.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3155–3163; doi:10.1039/d0dt00192a

data_7703485
_publ_section_title
;
 New Cu(i) halide complexes showing TADF combined with room temperature
 phosphorescence: the balance tuned by halogens.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3155
_journal_page_last               3163
_journal_paper_doi               10.1039/d0dt00192a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30 H24 Br2 Cu2 N6 P2'
_chemical_formula_weight         817.39
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-21 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7440(17)
_cell_length_b                   11.9700(6)
_cell_length_c                   15.2500(11)
_cell_measurement_reflns_used    8442
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.5
_cell_volume                     1550.5(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79475
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12373
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         30.997
_diffrn_reflns_theta_min         2.446
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    5.481
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       stick
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0119(11)
_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   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0702P)^2^+1.3525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2764
_reflns_number_total             3426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00192a2.cif
_cod_data_source_block           anb45
_cod_depositor_comments
'Adding full bibliography for 7703484--7703487.cif.'
_cod_original_cell_volume        1550.6(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703485
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.853
_shelx_res_checksum              30316