Redetermination of <i>trans</i>-diaquabis(picolinato-κ^2^<i>N</i>,<i>O</i>)cobalt(II) dihydrate
Heren, Zerrin; Ersanlı, Cem Cüneyt; Keser, Cem; Ocak Ískeleli, Nazan; Acta Crystallographica Section E 62 (2006) m796–m798; doi:10.1107/S1600536806009081

data_2208577
_publ_section_title
;
 Redetermination of
 <i>trans</i>-diaquabis(picolinato-\k^2^<i>N</i>,<i>O</i>)cobalt(II)
 dihydrate
;
_journal_coeditor_code           DN2006
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m796
_journal_page_last               m798
_journal_paper_doi               10.1107/S1600536806009081
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C6 H4 N O2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C12 H12 Co N2 O6, 2H2 O'
_chemical_formula_sum            'C12 H16 Co N2 O8'
_chemical_formula_weight         375.20
_chemical_name_systematic
;
trans-diaquabis(picolinato-\k^2^N,O)cobalt(II) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 123.780(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8093(9)
_cell_length_b                   5.1846(3)
_cell_length_c                   17.5233(16)
_cell_measurement_reflns_used    14007
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.5
_cell_volume                     740.74(12)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS-II'
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12035
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1760
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                1441
_reflns_number_total             1760
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2006.cif
_cod_data_source_block           I
_cod_original_cell_volume        740.74(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208577