Photo- and electro-luminescence of four cuprous complexes with sterically demanding and hole transmitting diimine ligands.
Zhang, Qing; Chen, Xu-Lin; Chen, Jun; Wu, Xiao-Yuan; Yu, Rongmin; Lu, Can-Zhong; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10022–10029; doi:10.1039/c5dt01108f

data_7034962
_publ_section_title
;
 Photo- and electro-luminescence of four cuprous complexes with sterically
 demanding and hole transmitting diimine ligands.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10022
_journal_page_last               10029
_journal_paper_doi               10.1039/c5dt01108f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C57 H46 B Cl2 Cu F4 N4 O P2'
_chemical_formula_sum            'C57 H46 B Cl2 Cu F4 N4 O P2'
_chemical_formula_weight         1086.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-20 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.924(5)
_cell_angle_beta                 90.208(5)
_cell_angle_gamma                102.716(5)
_cell_formula_units_Z            2
_cell_length_a                   11.2117(6)
_cell_length_b                   11.6277(8)
_cell_length_c                   20.2682(12)
_cell_measurement_reflns_used    6441
_cell_measurement_temperature    155.46(10)
_cell_measurement_theta_max      73.4620
_cell_measurement_theta_min      3.8490
_cell_volume                     2573.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      155.46(10)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16781
_diffrn_reflns_theta_full        68.49
_diffrn_reflns_theta_max         68.49
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  0.7258
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;                                                             
CrysAlisPro, Agilent Technologies,                            
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)     
(compiled May 22 2014,16:03:01)                               
Empirical absorption correction using spherical harmonics,    
 implemented in SCALE3 ABSPACK scaling algorithm.             
;
_exptl_crystal_colour            'lighte yellow'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.849
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1475P)^2^+4.4044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2241
_reflns_number_gt                7840
_reflns_number_total             9426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01108f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7034960--7034963.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7034962