Diaquabis(benzoato-κ<i>O</i>)bis[4,4,5,5-tetramethyl-2-(pyridin-4-yl-κ<i>N</i>)imidazoline-1-oxyl 3-oxide]cobalt(II)
Wang, Kun-Miao; Zhou, Jie; Qian, Fen-Hua; Liu, Jing; Acta Crystallographica Section E 68 (2012) m506–; doi:10.1107/S1600536812012251

data_2234448
_publ_section_title
;
 Diaquabis(benzoato-\k<i>O</i>)bis[4,4,5,5-tetramethyl-2-(pyridin-4-yl-\k<i>N</i>)imidazoline-1-oxyl
 3-oxide]cobalt(II)
;
_journal_coeditor_code           WM2601
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m506
_journal_paper_doi               10.1107/S1600536812012251
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C7 H5 O2)2 (C12 H16 N3 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C38 H46 Co N6 O10'
_chemical_formula_sum            'C38 H46 Co N6 O10'
_chemical_formula_weight         805.74
_chemical_name_systematic
;
Diaquabis(benzoato-\k<i>O</i>)bis[4,4,5,5-tetramethyl-2-(pyridin-4-yl-
\k<i>N</i>)imidazoline-1-oxyl 3-oxide]cobalt(II)
;
_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                87.903(2)
_cell_angle_beta                 88.622(2)
_cell_angle_gamma                79.0880(10)
_cell_formula_units_Z            1
_cell_length_a                   6.7780(10)
_cell_length_b                   11.3381(13)
_cell_length_c                   12.9109(15)
_cell_measurement_reflns_used    254
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.58
_cell_volume                     973.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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 0.982
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker APEXII 1K CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6131
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.8312
_exptl_absorpt_correction_T_min  0.7899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             423
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.1038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                3229
_reflns_number_total             4321
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2601.cif
_cod_data_source_block           I
_cod_database_code               2234448
_cod_database_fobs_code          2234448