Heteroleptic Cu(i) complexes bearing methoxycarbonyl-imidoylindazole and POP ligands – an experimental and theoretical study of their photophysical properties
González, Iván A.; Henríquez, Marco A.; Cortés-Arriagada, Diego; Natali, Mirco; Daniliuc, Constantin G.; Dreyse, Paulina; Maze, Jerónimo; Rojas, René S.; Salas, Cristian O.; Cabrera, Alan R.; New Journal of Chemistry 42 (2018) 12576–; doi:10.1039/C8NJ00699G

data_7057514
_publ_section_title
;
 Heteroleptic Cu(i) complexes bearing methoxycarbonyl-imidoylindazole and
 POP ligands -- an experimental and theoretical study of their
 photophysical properties
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12576
_journal_paper_doi               10.1039/C8NJ00699G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C59 H55 Cu F6 N3 O3 P3'
_chemical_formula_weight         1124.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-11-30 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                95.3340(10)
_cell_angle_beta                 91.6650(10)
_cell_angle_gamma                103.357(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0944(4)
_cell_length_b                   15.3062(5)
_cell_length_c                   15.7640(5)
_cell_measurement_reflns_used    9385
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.4376
_cell_measurement_theta_min      2.3653
_cell_volume                     2823.14(16)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0433
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61282
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.045
_platon_squeeze_details
;
A disordered toluene molecule was found in the asymmetrical
unit and could not be satisfactorily refined. The program 
SQUEEZE (A. L. Spek J. Appl. Cryst., 2003, 36, 7-13) was 
therefore used to remove mathematically the effect of the 
solvent.
The quoted formula and derived parameters are not included 
the squeezed solvent molecule.
;
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+1.2805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                8112
_reflns_number_total             10321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00699g2.cif
_cod_data_source_block           dan8269
_cod_depositor_comments
'Adding full bibliography for 7057513--7057515.cif.'
_cod_database_code               7057514
_shelx_res_checksum              92897