Phosphorescent 2‑, 3‑ and 4‑coordinate cyclic (alkyl)(amino)carbene (CAAC) Cu(I) complexes
Hamze, Rasha; jazzar, rodolphe fouad rené; Soleilhavoup, Michele; Djurovich, Peter Ivan; Bertrand, Guy; Thompson, Mark; Chem. Commun.  (2017) –; doi:10.1039/C7CC02638B

data_7120480
_publ_section_title
;
 Phosphorescent 2&#x2011;, 3&#x2011; and 4&#x2011;coordinate cyclic
 (alkyl)(amino)carbene (CAAC) Cu(I) complexes
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02638B
_journal_year                    2017
_chemical_formula_sum            'C36 H49 B Cu N7'
_chemical_formula_weight         654.17
_chemical_name_systematic        AdCAAC-CuTp
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-04-04 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.520(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.660(2)
_cell_length_b                   10.3541(14)
_cell_length_c                   19.178(3)
_cell_measurement_reflns_used    9573
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      31.4695
_cell_measurement_theta_min      2.2363
_cell_volume                     3302.0(8)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81235
_diffrn_reflns_theta_full        31.64
_diffrn_reflns_theta_max         31.64
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'translucent intense yellow'
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1392
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, hexane'
_exptl_crystal_size_max          0.551
_exptl_crystal_size_mid          0.543
_exptl_crystal_size_min          0.499
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.838
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         10609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+1.5572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                9439
_reflns_number_total             10609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc02638b2.cif
_cod_data_source_block           I
_cod_database_code               7120480
_shelx_res_checksum              15099