Synthesis of new phosphorescent imidoyl-indazol and phosphines mixed ligand Cu(I) complexes - Structural characterization and photophysical properties
Cabrera, Alan Raul; González, Iván Alonso; Cortés-Arriagada, Diego; Natali, Mirco; Berke, Heinz; Daniliuc, Constantin Gabriel; Camarada, María Belen; Toro-Labbé, Alejandro; Rojas, Rene S.; salas, cristian osvaldo; RSC Adv.  (2016) –; doi:10.1039/C5RA20450J

data_7223743
_publ_section_title
;
 Synthesis of new phosphorescent imidoyl-indazol and phosphines mixed
 ligand Cu(I) complexes - Structural characterization and photophysical
 properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA20450J
_journal_year                    2016
_chemical_formula_sum            'C57 H53 Cu F6 N3 O P3'
_chemical_formula_weight         1066.47
_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
;
2015-09-09 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.0100(10)
_cell_angle_beta                 93.6950(10)
_cell_angle_gamma                92.2640(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8896(2)
_cell_length_b                   15.4611(3)
_cell_length_c                   16.7590(4)
_cell_measurement_reflns_used    7471
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.70
_cell_volume                     3054.12(11)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28126
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.8871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10548
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.988
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+5.2832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                8936
_reflns_number_total             10548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra20450j2.cif
_cod_data_source_block           dan8036
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223743