Dimethanolbis[4,4,5,5-tetramethyl-2-(5-methylimidazol-4-yl)-2-imidazoline-1-oxyl-3-oxide-κ^2^<i>O</i>,<i>N</i>]cobalt(II) diperchlorate
Gao, Zhi Yong; Guo, Hua Jie; Zhang, Wen Bei; Acta Crystallographica Section E 66 (2010) m19–; doi:10.1107/S1600536809051782

data_2224757
_publ_section_title
;Dimethanolbis[4,4,5,5-tetramethyl-2-(5-methylimidazol-4-yl)-2-imidazoline-1-oxyl-3-oxide-\k^2^<i>O</i>,<i>N</i>]cobalt(II)
 diperchlorate
;
_journal_coeditor_code           RZ2401
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m19
_journal_paper_doi               10.1107/S1600536809051782
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C11 H17 N4 O2)2 (C H4 O)2] (Cl O4)2'
_chemical_formula_moiety         'C24 H42 Co N8 O6 , 2Cl O4'
_chemical_formula_sum            'C24 H42 Cl2 Co N8 O14'
_chemical_formula_weight         796.49
_chemical_name_systematic
;
Dimethanolbis[4,4,5,5-tetramethyl-2-(5-methylimidazol-4-yl)-2-
imidazoline-1-oxyl-3-oxide-\k^2^<i>O</i>,<i>N</i>]cobalt(II) diperchlorate
;
_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                88.470(8)
_cell_angle_beta                 85.260(11)
_cell_angle_gamma                66.638(7)
_cell_formula_units_Z            1
_cell_length_a                   8.761(3)
_cell_length_b                   9.030(3)
_cell_length_c                   11.819(4)
_cell_measurement_reflns_used    1879
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.46
_cell_volume                     855.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7639
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.8623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             415
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0990P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                2629
_reflns_number_total             3880
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2401.cif
_cod_data_source_block           I
_cod_database_code               2224757
_cod_database_fobs_code          2224757