Triaqua[<i>N</i>-(5-formylsalicylidene)glycinato(2{-})-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']cobalt(II) monohydrate
Ying-Heng Huang; Jin-Hua Cai; Xiu-Ju Yin; Yi-Min Jiang; Acta Crystallographica Section E 62 (2006) m2922–m2924; doi:10.1107/S1600536806041626

data_2211153
_publ_section_title
;Triaqua[<i>N</i>-(5-formylsalicylidene)glycinato(2{-})-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']cobalt(II)
 monohydrate
;
_journal_coeditor_code           OB2084
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2922
_journal_page_last               m2924
_journal_paper_doi               10.1107/S1600536806041626
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C10 H7 N O4) (H2 O)3] , H2 O'
_chemical_formula_moiety         'C10 H13 Co N O7 , H2 O'
_chemical_formula_sum            'C10 H15 Co N O8'
_chemical_formula_weight         336.16
_chemical_name_systematic
;
Triaqua[N-(5-formylsalicylidene)glycinato(2-)-\k^3^O,N,O']cobalt(II)
monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.193(3)
_cell_length_b                   7.731(2)
_cell_length_c                   30.815(8)
_cell_measurement_reflns_used    908
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.539
_cell_measurement_theta_min      2.644
_cell_volume                     2666.5(12)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            12358
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        4.85
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.8790
_exptl_absorpt_correction_T_min  0.7776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                1832
_reflns_number_total             2911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2084.cif
_cod_data_source_block           I
_cod_database_code               2211153
_cod_database_fobs_code          2211153