Disodium diaquabis(malonato-κ^2^<i>O</i>,<i>O</i>')cobalt(II) monohydrate
Ye, Ling; Li, Bao; Yang, Guang-Di; Wu, Li-Xin; Acta Crystallographica Section E 63 (2007) m146–m147; doi:10.1107/S1600536806049762

data_2211782
_publ_section_title
;
 Disodium diaquabis(malonato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)
 monohydrate
;
_journal_coeditor_code           CV2155
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m146
_journal_page_last               m147
_journal_paper_doi               10.1107/S1600536806049762
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na2 [Co (C3 H2 O4)2 (H2 O)2], H2 O'
_chemical_formula_moiety         '2(Na +), C6 H8 Co O10 2-, H2 O1'
_chemical_formula_sum            'C6 H10 Co Na2 O11'
_chemical_formula_weight         363.05
_chemical_name_systematic
;
Disodium diaquabis(malonato-\k^2^O,O')cobalt(II) monohydrate
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2503(15)
_cell_length_b                   15.952(3)
_cell_length_c                   10.371(2)
_cell_measurement_reflns_used    5850
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      54.93
_cell_measurement_theta_min      6.17
_cell_volume                     1199.5(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5787
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.5903
_exptl_absorpt_correction_T_min  0.5571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.570
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.17(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1348
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0723P)^2^+1.3726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                1312
_reflns_number_total             1348
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2155.cif
_cod_data_source_block           I
_cod_database_code               2211782
_cod_database_fobs_code          2211782