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_7057513
_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            'C69.5 H67 Cu F6 N3 O3 P3'
_chemical_formula_weight         1262.71
_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                98.2350(10)
_cell_angle_beta                 99.2170(10)
_cell_angle_gamma                93.8360(10)
_cell_formula_units_Z            4
_cell_length_a                   11.2137(5)
_cell_length_b                   19.5244(9)
_cell_length_c                   28.7399(13)
_cell_measurement_reflns_used    9019
_cell_measurement_temperature    101.(2)
_cell_measurement_theta_max      27.5612
_cell_measurement_theta_min      2.2191
_cell_volume                     6121.0(5)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101.(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  0.0362
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            120445
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_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    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1610
_refine_ls_number_reflns         24972
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.473
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+8.8214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                20810
_reflns_number_total             24972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00699g2.cif
_cod_data_source_block           dan8050
_cod_depositor_comments
'Adding full bibliography for 7057513--7057515.cif.'
_cod_original_formula_sum        'C69.50 H67 Cu F6 N3 O3 P3'
_cod_database_code               7057513
_shelx_res_checksum              40336