<i>trans</i>-Tetraaquabis(2,6-dimethylpyridinium-3,5-dicarboxylato-κ<i>O</i>)cobalt(II) tetrahydrate
Gao, Jin-Sheng; Zhang, Yi-Ming; Li, Bai-Yan; Hou, Guang-Feng; Acta Crystallographica Section E 63 (2007) m2717–m2717; doi:10.1107/S1600536807049161

data_2216071
_publ_section_title
;<i>trans</i>-Tetraaquabis(2,6-dimethylpyridinium-3,5-dicarboxylato-\k<i>O</i>)cobalt(II)
 tetrahydrate
;
_journal_coeditor_code           NG2335
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2717
_journal_page_last               m2717
_journal_paper_doi               10.1107/S1600536807049161
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C9 H8 N O4)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C18 H24 Co N2 O12, 4(H2 O)'
_chemical_formula_sum            'C18 H32 Co N2 O16'
_chemical_formula_weight         591.39
_chemical_name_systematic
;
<i>trans</i>-Tetraaquabis(2,6-dimethylpyridinium-3,5-dicarboxylato-
\k<i>O</i>)cobalt(II) tetrahydrate
;
_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                69.90(3)
_cell_angle_beta                 69.75(2)
_cell_angle_gamma                83.58(2)
_cell_formula_units_Z            1
_cell_length_a                   7.597(5)
_cell_length_b                   8.651(7)
_cell_length_c                   10.715(7)
_cell_measurement_reflns_used    5838
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.40
_cell_volume                     620.4(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6106
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.7938
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             309
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.306
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.2698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                2631
_reflns_number_total             2803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2335.cif
_cod_data_source_block           I
_cod_database_code               2216071
_cod_database_fobs_code          2216071