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_7045330
_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         'C34 H30 Cu2 I2 N4 O2 P2'
_chemical_formula_sum            'C34 H30 Cu2 I2 N4 O2 P2'
_chemical_formula_weight         969.44
_chemical_name_systematic
; 
 Complex of benzyldi(pyridin-2-yl)phosphine oxide with copper(I) iodide 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 90.8620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.6984(7)
_cell_length_b                   13.3472(4)
_cell_length_c                   23.1883(6)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      2.49
_cell_volume                     7024.3(4)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_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  0.0432
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            66274
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         3.052
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.097
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+12.9940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8183
_reflns_number_total             9742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04758d2.cif
_cod_data_source_block           on3
_cod_depositor_comments
'Adding full bibliography for 7045329--7045334.cif.'
_cod_database_code               7045330
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.371
_shelx_estimated_absorpt_t_max   0.747
_shelx_res_checksum              29545