<i>catena</i>-Poly[[diaquacobalt(II)]bis[μ-2-(4-carboxylatophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1<i>H</i>-imidazol-1-oxyl 3-oxide]]
Rong, Rong; Gao, Ge; Zhu, Lili; Acta Crystallographica Section E 67 (2011) m488–; doi:10.1107/S1600536811009925

data_2229714
_publ_section_title
;
 <i>catena</i>-Poly[[diaquacobalt(II)]bis[\m-2-(4-carboxylatophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1<i>H</i>-imidazol-1-oxyl
 3-oxide]]
;
_journal_coeditor_code           IS2683
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m488
_journal_paper_doi               10.1107/S1600536811009925
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C14 H16 N2 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C28 H36 Co N4 O10'
_chemical_formula_sum            'C28 H36 Co N4 O10'
_chemical_formula_weight         647.54
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquacobalt(II)]bis[\m-2-(4-carboxylatophenyl)-\
4,4,5,5-tetramethyl-4,5-dihydro-1<i>H</i>-imidazol-1-oxyl 3-oxide]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.548(3)
_cell_length_b                   9.2054(18)
_cell_length_c                   12.549(3)
_cell_measurement_reflns_used    14419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.25
_cell_volume                     1416.4(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_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_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.1205
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14419
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.4281
_exptl_absorpt_correction_T_min  0.2400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku, 2005)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0701
_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^)+(0.0616P)^2^+1.8428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                2050
_reflns_number_total             3241
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2683.cif
_cod_data_source_block           I
_cod_original_cell_volume        1416.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229714
_cod_database_fobs_code          2229714