Synthesis, crystal structure, DFT studies and photophysical properties of a copper(I)–triphenylphosphane complex based on <i>trans</i>-(±)-2,4,5-tris(pyridin-2-yl)-2-imidazoline
Báez-Castro, Alberto; Baldenebro-López, Jesús; Ceballos-Mendivil, Laura; Román-Bravo, Perla P.; Höpfl, Herbert; Miranda-Soto, Valentín; Glossman-Mitnik, Daniel; Cruz-Enríquez, Adriana; Campos-Gaxiola, José J.; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617002522

data_2020719
_publ_section_title
;
 Synthesis, crystal structure, DFT studies and photophysical properties of
 a copper(I)--triphenylphosphane complex based on
 <i>trans</i>-(+-)-2,4,5-tris(pyridin-2-yl)-2-imidazoline
;
_journal_coeditor_code           WQ3130
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617002522
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C18 H15 N5) (C18 H15 P)2] P F6'
_chemical_formula_moiety         'C54 H45 Cu N5 P2 +, F6 P -'
_chemical_formula_sum            'C54 H45 Cu F6 N5 P3'
_chemical_formula_weight         1034.40
_chemical_name_systematic
'Bis(triphenylphosphane-\k<i>P</i>)[<i>trans</i>-(+-)-2,4,5-tris(pyridin-2-yl)-2-imidazoline-\k^2^<i>N</i>^2^,<i>N</i>^3^]copper(I) hexafluorophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.734(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0725(7)
_cell_length_b                   12.3992(6)
_cell_length_c                   30.0047(16)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    99.97(18)
_cell_measurement_theta_max      28.7400
_cell_measurement_theta_min      3.1630
_cell_volume                     4793.4(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.97(18)
_diffrn_detector_area_resol_mean 8.0769
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29729
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.640
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.640
_refine_diff_density_min         -1.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0570P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                6739
_reflns_number_total             8448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wq3130sup1.cif
_cod_data_source_block           I
_cod_database_code               2020719
_cod_database_fobs_code          2020719