Diaquabis(3,5-dinitrobenzoato)bis[4,4,5,5-tetramethyl-2-(4-pyridyl)-4,5-dihydro-1<i>H</i>-imidazole-1-oxyl-3-oxide]cobalt(II)
Chen-Xi Zhang; Yu-Ying Zhang; Acta Crystallographica Section E 62 (2006) m3293–m3294; doi:10.1107/S160053680604428X

data_2211305
_publ_section_title
Diaquabis(3,5-dinitrobenzoato)bis[4,4,5,5-tetramethyl-2-(4-pyridyl)-4,5-dihydro-1<i>H</i>-imidazole-1-oxyl-3-oxide]cobalt(II)
_journal_coeditor_code           BR2017
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3293
_journal_page_last               m3294
_journal_paper_doi               10.1107/S160053680604428X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C7 H3 N2 O6)2 (C12 H16 N3 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C38 H42 Co N10 O18'
_chemical_formula_sum            'C38 H42 Co N10 O18'
_chemical_formula_weight         985.75
_chemical_name_systematic
;
Diaquabis(3,5-dinitrobenzoato)bis[4,4,5,5-tetramethyl-2-(4-pyridyl)-
4,5-dihydro-1H-imidazole-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
_cell_angle_alpha                79.004(5)
_cell_angle_beta                 87.806(5)
_cell_angle_gamma                85.999(6)
_cell_formula_units_Z            1
_cell_length_a                   10.110(4)
_cell_length_b                   10.290(3)
_cell_length_c                   10.656(4)
_cell_measurement_reflns_used    811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      3.35
_cell_volume                     1085.2(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6324
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_correction_T_min  0.841047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             511
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0366P)^2^+0.4378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3654
_reflns_number_total             4406
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2017.cif
_cod_data_source_block           I
_cod_original_cell_volume        1085.1(6)
_cod_database_code               2211305
_cod_database_fobs_code          2211305