A new heteroleptic phosphorescent cuprous complex supported by a BINAP ligand: synthesis, structure, luminescence properties and theoretical analyses
Wang, Dan-Dan; Wang, Jian-Teng; Song, Li; Wang, You-Yu; Chai, Wen-Xiang; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620000601

data_2021965
_publ_section_title
;
 A new heteroleptic phosphorescent cuprous complex supported by a BINAP
 ligand: synthesis, structure, luminescence properties and theoretical
 analyses
;
_journal_coeditor_code           OV3136
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620000601
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Cu (C5 H6 N2) (C2 H3 N) (C44 H32 P2)] P F6, C H2 Cl2'
_chemical_formula_moiety         'C51 H41 Cu N3 P2 +, P F6 -, C H2 Cl2'
_chemical_formula_sum            'C52 H43 Cl2 Cu F6 N3 P3'
_chemical_formula_weight         1051.24
_chemical_name_systematic
;<i>rac</i>-(Acetonitrile-\k<i>N</i>)(3-aminopyridine-\k<i>N</i>)[2,2'-bis(diphenylphosphanyl)-1,1'-binaphthyl-\k^2^<i>P</i>,<i>P</i>']copper(I)
hexafluoridophosphate dichloromethane monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.945(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.089(3)
_cell_length_b                   11.1502(17)
_cell_length_c                   21.972(3)
_cell_measurement_reflns_used    13877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.40
_cell_volume                     4874.4(12)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            150518
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.351
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.954
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         11203
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0579
_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^)+(0.1040P)^2^+4.1890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                9104
_reflns_number_total             11203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3136sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4874.5(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021965
_cod_database_fobs_code          2021965
_shelxl_version_number           2.014