Bright green-to-yellow emitting Cu(i) complexes based on bis(2-pyridyl)phosphine oxides: synthesis, structure and effective thermally activated-delayed fluorescence.
Artem'ev, Alexander V.; Ryzhikov, Maxim R.; Taidakov, Ilya V.; Rakhmanova, Mariana I.; Varaksina, Evgenia A.; Bagryanskaya, Irina Yu; Malysheva, Svetlana F.; Belogorlova, Nataliya A.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2701–2710; doi:10.1039/c7dt04758d

data_7045331
_publ_section_title
;
 Bright green-to-yellow emitting Cu(i) complexes based on
 bis(2-pyridyl)phosphine oxides: synthesis, structure and effective
 thermally activated-delayed fluorescence.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2701
_journal_page_last               2710
_journal_paper_doi               10.1039/c7dt04758d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C24 H22 Cu2 N6 O2 P2 S2'
_chemical_formula_sum            'C24 H22 Cu2 N6 O2 P2 S2'
_chemical_formula_weight         679.61
_chemical_name_systematic
; 
 Complex of methyldi(pyridin-2-yl)phosphine oxide with copper(I) thiocyanate 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-03 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                74.268(2)
_cell_angle_beta                 71.999(2)
_cell_angle_gamma                62.187(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4316(4)
_cell_length_b                   8.5325(4)
_cell_length_c                   11.4693(6)
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.94
_cell_volume                     686.14(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12135
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.983
_diffrn_reflns_theta_min         4.193
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0362P)^2^+0.3415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3260
_reflns_number_total             3615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04758d2.cif
_cod_data_source_block           scn
_cod_depositor_comments
'Adding full bibliography for 7045329--7045334.cif.'
_cod_database_code               7045331
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.319
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              35032