{2,2'-[1,1'-(4-Azaheptane-1,7-diyldinitrilo)diethylidyne]diphenolato}(pyridine)cobalt(III) hexafluorophosphate
Soraia Meghdadi; Daran, Jean-Claude; Amirnasr, Mehdi; Morshedi, Mahbod; Acta Crystallographica Section E 63 (2007) m982–m984; doi:10.1107/S1600536807009464

data_2212880
_publ_section_title
;{2,2'-[1,1'-(4-Azaheptane-1,7-diyldinitrilo)diethylidyne]diphenolato}(pyridine)cobalt(III)
 hexafluorophosphate
;
_journal_coeditor_code           GW2004
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m982
_journal_page_last               m984
_journal_paper_doi               10.1107/S1600536807009464
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C22 H27 N3 O2) (C5 H5 N1)] P F6'
_chemical_formula_moiety         'C27 H32 Co N4 O2 + , P F6 -'
_chemical_formula_sum            'C27 H32 Co F6 N4 O2 P'
_chemical_formula_weight         648.47
_chemical_name_systematic
;
{2,2'-[1,1'-(4-Azaheptane-1,7-
diyldinitrilo)diethylidyne]diphenolato}(pyridine)cobalt(III)
hexafluorophosphate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6743(4)
_cell_length_b                   15.3957(4)
_cell_length_c                   24.0968(7)
_cell_measurement_reflns_used    6258
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.05
_cell_measurement_theta_min      2.53
_cell_volume                     5444.0(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46675
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6756
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.3723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                3829
_reflns_number_total             6756
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2004.cif
_cod_data_source_block           I
_cod_database_code               2212880
_cod_database_fobs_code          2212880