Diaquabis[4-(dimethylamino)benzoato]-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-(isonicotinamide-κ<i>N</i>^1^)cobalt(II)
Hökelek, Tuncer; Dal, Hakan; Tercan, Barış; Aybirdi, Özgür; Necefoğlu, Hacali; Acta Crystallographica Section E 65 (2009) m627–m628; doi:10.1107/S1600536809016602

data_2222183
_publ_section_title
Diaquabis[4-(dimethylamino)benzoato]-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-(isonicotinamide-\k<i>N</i>^1^)cobalt(II)
_journal_coeditor_code           XU2520
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m627
_journal_page_last               m628
_journal_paper_doi               10.1107/S1600536809016602
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C9 H10 N O2)2 (C6 H6 N2 O) (H2 O)2]'
_chemical_formula_moiety         'C24 H30 Co N4 O7'
_chemical_formula_sum            'C24 H30 Co N4 O7'
_chemical_formula_weight         545.45
_chemical_name_systematic
;
Diaquabis[4-(dimethylamino)benzoato]-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-
(isonicotinamide-\k<i>N</i>^1^)cobalt(II)
;
_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           SHELXL97
_cell_angle_alpha                90.9180(10)
_cell_angle_beta                 92.965(2)
_cell_angle_gamma                93.230(2)
_cell_formula_units_Z            2
_cell_length_a                   6.85550(10)
_cell_length_b                   8.1028(2)
_cell_length_c                   22.4642(3)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.52
_cell_volume                     1243.98(4)
_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)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21784
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6167
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0330P)^2^+0.3780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                5279
_reflns_number_total             6167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2520.cif
_cod_data_source_block           I
_cod_database_code               2222183
_cod_database_fobs_code          2222183