Triaqua(2-{[(<i>E</i>)-5-formyl-2-oxidobenzylidene]amino}ethanesulfonato)cobalt(II) dihydrate
Zeng, Ju-Lan; Jiang, Yi-Min; Sun, Li-Xian; Cao, Zhong; Yang, Dao-Wu; Acta Crystallographica Section E 65 (2009) m1067–m1068; doi:10.1107/S1600536809031274

data_2222992
_publ_section_title
;Triaqua(2-{[(<i>E</i>)-5-formyl-2-oxidobenzylidene]amino}ethanesulfonato)cobalt(II)
 dihydrate
;
_journal_coeditor_code           BT5026
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1067
_journal_page_last               m1068
_journal_paper_doi               10.1107/S1600536809031274
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C10 H9 N O5 S) (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C10 H15 Co N O8 S, 2(H2 O)'
_chemical_formula_sum            'C10 H19 Co N O10 S'
_chemical_formula_weight         404.25
_chemical_name_systematic
;
Triaqua(2-{[(<i>E</i>)-5-formyl-2-
oxidobenzylidene]amino}ethanesulfonato)cobalt(II) 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           SHELXL-97
_cell_angle_alpha                79.04(2)
_cell_angle_beta                 78.810(10)
_cell_angle_gamma                89.59(2)
_cell_formula_units_Z            4
_cell_length_a                   7.7480(10)
_cell_length_b                   11.267(3)
_cell_length_c                   18.941(4)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.17
_cell_measurement_theta_min      5.59
_cell_volume                     1591.7(6)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6449
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        5.21
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.564
_refine_ls_extinction_coef       0.0031(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5764
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0720P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                4393
_reflns_number_total             5764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5026.cif
_cod_data_source_block           I
_cod_original_cell_volume        1591.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2222992
_cod_database_fobs_code          2222992