<i>catena</i>-Poly[[[diaquacobalt(II)]-μ-(3,5-dinitro-2-oxidobenzoato)-κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^-[tetraaquacobalt(II)]-μ-(3,5-dinitro-2-oxidobenzoato)-κ^3^<i>O</i>^1^:<i>O</i>^1'^,<i>O</i>^2^] dihydrate]
Smith, Graham; Wermuth, Urs D.; Acta Crystallographica Section E 67 (2011) m119–m120; doi:10.1107/S1600536810052694

data_2228858
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquacobalt(II)]-\m-(3,5-dinitro-2-oxidobenzoato)-\k^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^-[tetraaquacobalt(II)]-\m-(3,5-dinitro-2-oxidobenzoato)-\k^3^<i>O</i>^1^:<i>O</i>^1'^,<i>O</i>^2^]
 dihydrate]
;
_journal_coeditor_code           RN2077
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m119
_journal_page_last               m120
_journal_paper_doi               10.1107/S1600536810052694
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co2 (C7 H2 N2 O7)2 (H2 O)6], 2H2 O'
_chemical_formula_moiety         'C14 H16 Co2 N4 O20, 2(H2 O)'
_chemical_formula_sum            'C14 H20 Co2 N4 O22'
_chemical_formula_weight         714.20
_chemical_name_common
'cobalt(II) 3,5-dinitrosalicylate tetrahydrate'
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquacobalt(II)]-\m-(3,5-dinitro-2-oxidobenzoato)-
\k^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^-[tetraaquacobalt(II)]-\m-(3,5-
dinitro-2-oxidobenzoato)-\k^3^<i>O</i>^1^:<i>O</i>^1'^,<i>O</i>^2^] dihydrate]
;
_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           SHELXL97
_cell_angle_alpha                92.658(4)
_cell_angle_beta                 96.313(4)
_cell_angle_gamma                94.515(4)
_cell_formula_units_Z            1
_cell_length_a                   6.8188(3)
_cell_length_b                   7.7366(4)
_cell_length_c                   11.3671(5)
_cell_measurement_reflns_used    5528
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      3.28
_cell_volume                     593.26(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Oxford Diffraction Gemini-S Ultra CCD-detector'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7532
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0341P)^2^+0.1689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                2236
_reflns_number_total             2560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2077.cif
_cod_data_source_block           I
_cod_database_code               2228858
_cod_database_fobs_code          2228858