Diaquabis(hydrogen tartrato)cobalt(II) dihydrate
Du, Chao-Jun; Zhang, Qun-An; Wang, Li-Sheng; Du, Chao-Ling; Acta Crystallographica Section E 68 (2012) m99–m100; doi:10.1107/S1600536811054390

data_2233701
_publ_section_title
;
 Diaquabis(hydrogen tartrato)cobalt(II) dihydrate
;
_journal_coeditor_code           ZJ2043
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m99
_journal_page_last               m100
_journal_paper_doi               10.1107/S1600536811054390
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C4 H5 O6)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C8 H14 Co O14, 2(H2 O)'
_chemical_formula_sum            'C8 H18 Co O16'
_chemical_formula_weight         429.15
_chemical_name_systematic
;
Diaquabis(hydrogen tartrato)cobalt(II) dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.166(2)
_cell_length_b                   7.643(2)
_cell_length_c                   27.802(9)
_cell_measurement_reflns_used    3026
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.76
_cell_volume                     1522.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7644
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.525
_refine_ls_abs_structure_details 'Flack (1983), 1303  Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0711P)^2^+0.1630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                2465
_reflns_number_total             2705
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2043.cif
_cod_data_source_block           I
_cod_database_code               2233701
_cod_database_fobs_code          2233701