(Naphthalene-2,3-diolato-κ^2^<i>O</i>,<i>O</i>')[tris(2-pyridylmethyl)amine-κ^4^<i>N</i>]cobalt(III) hexafluoridophosphate hemihydrate
Guo, Yan-Hua; Zhang, Yu-Min; Li, Ai-Hua; Yu, Fan; Acta Crystallographica Section E 67 (2011) m966–; doi:10.1107/S1600536811023270

data_2230710
_publ_section_title
;
 (Naphthalene-2,3-diolato-\k^2^<i>O</i>,<i>O</i>')[tris(2-pyridylmethyl)amine-\k^4^<i>N</i>]cobalt(III)
 hexafluoridophosphate hemihydrate
;
_journal_coeditor_code           HY2438
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m966
_journal_paper_doi               10.1107/S1600536811023270
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C10 H6 O2) (C18 H18 N4)] P F6, 0.5H2 O'
_chemical_formula_moiety         'C28 H24 Co N4 O2 +, F6 P -, 0.5(H2 O)'
_chemical_formula_sum            'C28 H25 Co F6 N4 O2.5 P'
_chemical_formula_weight         661.42
_chemical_name_systematic
;
(Naphthalene-2,3-diolato-\k^2^<i>O</i>,<i>O</i>')[tris(2-pyridylmethyl)amine-
\k^4^<i>N</i>]cobalt(III) hexafluoridophosphate hemihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.250(2)
_cell_angle_beta                 74.506(3)
_cell_angle_gamma                86.648(2)
_cell_formula_units_Z            4
_cell_length_a                   10.9879(3)
_cell_length_b                   13.4543(3)
_cell_length_c                   18.7518(6)
_cell_measurement_reflns_used    12113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.07
_cell_measurement_theta_min      2.25
_cell_volume                     2663.27(13)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra CCD'
_diffrn_measurement_method       \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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19595
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.715
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         9170
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                7198
_reflns_number_total             9170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2438.cif
_cod_data_source_block           I
_cod_original_cell_volume        2663.28(13)
_cod_original_formula_sum        'C28 H25 Co1 F6 N4 O2.5 P1'
_cod_database_code               2230710
_cod_database_fobs_code          2230710