Structural and Photophysical Studies of Phosphorescent Three-Coordinate Copper(I) Complexes Supported by an N-Heterocyclic Carbene Ligand
Krylova, Valentina A.; Djurovich, Peter I.; Aronson, Jacob W.; Haiges, Ralf; Whited, Matthew T.; Thompson, Mark E.; Organometallics 31 (2012) 7983–; doi:10.1021/om300656v

data_4079296
_publ_section_title
;
 Structural and Photophysical Studies of Phosphorescent Three-Coordinate
 Copper(I) Complexes Supported by an N-Heterocyclic Carbene Ligand
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              7983
_journal_paper_doi               10.1021/om300656v
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C35 H40 Cu F3 N6'
_chemical_formula_sum            'C35 H40 Cu F3 N6'
_chemical_formula_weight         665.27
_chemical_name_common            (IPr)Cu(tpta)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8747(2)
_cell_length_b                   14.5369(3)
_cell_length_c                   19.6509(4)
_cell_measurement_reflns_used    132
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.3526
_cell_measurement_theta_min      1.7627
_cell_volume                     3277.79(11)
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.6.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            115485
_diffrn_reflns_theta_full        30.71
_diffrn_reflns_theta_max         30.71
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.074
_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     414
_refine_ls_number_reflns         10151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0387P)^2^+3.6305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                8352
_reflns_number_total             10151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300656v_si_002.cif
_cod_data_source_block           mo_vkrylova1_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4079296