Diaqua(isonicotinamide-κ<i>N</i>^1^)(4-methoxybenzoato-κ^2^<i>O</i>,<i>O</i>')(4-methoxybenzoato-κ<i>O</i>)cobalt(II)
Hökelek, Tuncer; Süzen, Yasemin; Tercan, Barış; Tenlik, Erdinç; Necefoğlu, Hacali; Acta Crystallographica Section E 66 (2010) m784–m785; doi:10.1107/S160053681002194X

data_2226398
_publ_section_title
;
 Diaqua(isonicotinamide-\k<i>N</i>^1^)(4-methoxybenzoato-\k^2^<i>O</i>,<i>O</i>')(4-methoxybenzoato-\k<i>O</i>)cobalt(II)
;
_journal_coeditor_code           CV2727
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m784
_journal_page_last               m785
_journal_paper_doi               10.1107/S160053681002194X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C8 H7 O3)2 (C6 H6 N2 O) (H2 O)2]'
_chemical_formula_moiety         'C22 H24 Co N2 O9'
_chemical_formula_sum            'C22 H24 Co N2 O9'
_chemical_formula_weight         519.36
_chemical_name_systematic
;
Diaqua(isonicotinamide-\k<i>N</i>^1^)(4-methoxybenzoato-
\k^2^<i>O</i>,<i>O</i>')(4-methoxybenzoato-\k<i>O</i>)cobalt(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.808(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2666(2)
_cell_length_b                   6.8055(2)
_cell_length_c                   20.5415(4)
_cell_measurement_reflns_used    6882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.50
_cell_volume                     1138.74(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker Kappa APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11263
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7911
_exptl_absorpt_correction_T_min  0.7392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.239
_refine_ls_abs_structure_details 'Flack (1983), 1761 Friedel pairs'
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4838
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                4597
_reflns_number_total             4838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2727.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226398
_cod_database_fobs_code          2226398