{2,2'-[<i>N</i>,<i>N</i>'-Bis(pyridin-2-ylmethyl)propane-1,3-diyldi(nitrilo)]diacetato}cobalt(III) hexafluoridophosphate acetonitrile 0.064-solvate
McLauchlan, Craig C.; Kissel, Daniel S.; Arnold, William R.; Herlinger, Albert W.; Acta Crystallographica Section E 69 (2013) m296–m297; doi:10.1107/S1600536813011136

data_2238076
_publ_section_title
;
 {2,2'-[<i>N</i>,<i>N</i>'-Bis(pyridin-2-ylmethyl)propane-1,3-diyldi(nitrilo)]diacetato}cobalt(III)
 hexafluoridophosphate acetonitrile 0.064-solvate
;
_journal_coeditor_code           WM2736
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m296
_journal_page_last               m297
_journal_paper_doi               10.1107/S1600536813011136
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C19 H22 N4 O4)] P F6, 0.064C2 H3 N'
_chemical_formula_moiety         'C19 H22 Co N4 O4 +, F6 P -, 0.064(C2 H3 N)'
_chemical_formula_sum            'C19.13 H22.19 Co F6 N4.06 O4 P'
_chemical_formula_weight         576.80
_chemical_name_systematic
;{2,2'-[<i>N</i>,<i>N</i>'-Bis(pyridin-2-ylmethyl)propane-1,3-diyldi(nitrilo)]diacetato}cobalt(III) hexafluoridophosphate
acetonitrile 0.064-solvate
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.802(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.8891(7)
_cell_length_b                   10.2350(3)
_cell_length_c                   21.9242(7)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      31.8685
_cell_measurement_theta_min      2.2304
_cell_volume                     4527.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker APEXII diffractometer equipped with a CCD detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            98080
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            'translucent dark red-orange'
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             2346
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0454P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                9851
_reflns_number_total             10379
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2736.cif
_cod_data_source_block           I
_cod_original_cell_volume        4527.9(2)
_cod_database_code               2238076
_cod_database_fobs_code          2238076