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_7045332
_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         'C30 H34 Cu2 N6 O2 P2 S2'
_chemical_formula_sum            'C30 H34 Cu2 N6 O2 P2 S2'
_chemical_formula_weight         763.77
_chemical_name_systematic
; 
 Complex of butyldi(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                109.975(5)
_cell_angle_beta                 90.384(5)
_cell_angle_gamma                103.193(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8655(10)
_cell_length_b                   14.2395(16)
_cell_length_c                   14.5066(16)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.37
_cell_volume                     1668.5(3)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0475
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18525
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.685
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.876
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0834
_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^)+(0.0566P)^2^+4.4570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3234
_reflns_number_total             5640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04758d2.cif
_cod_data_source_block           b193
_cod_depositor_comments
'Adding full bibliography for 7045329--7045334.cif.'
_cod_database_code               7045332
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.460
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              49135