Tris(5,6-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) bis(hexafluoridophosphate) acetonitrile monosolvate
Toledano-Magaña, Yanis; García-Ramos, Juan-Carlos; García-Manrique, Consuelo; Flores-Alamo, Marcos; Ruiz-Azuara, Lena; Acta Crystallographica Section E 68 (2012) m987–m988; doi:10.1107/S1600536812028267

data_2235600
_publ_section_title
;
 Tris(5,6-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 bis(hexafluoridophosphate) acetonitrile monosolvate
;
_journal_coeditor_code           RU2037
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m987
_journal_page_last               m988
_journal_paper_doi               10.1107/S1600536812028267
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C14 H12 N2)3] (P F6)2, C2 H3 N'
_chemical_formula_moiety         'C42 H36 Cu N6 2+, 2(F6 P -), C2 H3 N'
_chemical_formula_sum            'C44 H39 Cu F12 N7 P2'
_chemical_formula_weight         1019.3
_chemical_name_systematic
;
Tris(5,6-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
bis(hexafluoridophosphate) acetonitrile monosolvate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.603(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8566(3)
_cell_length_b                   19.9317(7)
_cell_length_c                   22.1822(6)
_cell_measurement_reflns_used    6486
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.9997
_cell_measurement_theta_min      3.4285
_cell_volume                     4349.3(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction (2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction 2009)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20467
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.2076
_exptl_crystal_size_min          0.0924
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                5782
_reflns_number_total             8596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ru2037.cif
_cod_data_source_block           I
_cod_database_code               2235600
_cod_database_fobs_code          2235600