Diaquabis(4-methylaminobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)cobalt(II)
Necefoğlu, Hacali; Aybirdi, Özgür; Tercan, Barış; Ermiş, Emel; Hökelek, Tuncer; Acta Crystallographica Section E 66 (2010) m448–m449; doi:10.1107/S1600536810010706

data_2225725
_publ_section_title
;
 Diaquabis(4-methylaminobenzoato-\k<i>O</i>)bis(nicotinamide-\k<i>N</i>^1^)cobalt(II)
;
_journal_coeditor_code           XU2735
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m448
_journal_page_last               m449
_journal_paper_doi               10.1107/S1600536810010706
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C8 H8 N O2)2 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C28 H32 Co N6 O8'
_chemical_formula_sum            'C28 H32 Co N6 O8'
_chemical_formula_weight         639.53
_chemical_name_systematic
;
Diaquabis(4-methylaminobenzoato-\k<i>O</i>)bis(nicotinamide-
\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           SHELXL-97
_cell_angle_alpha                107.554(5)
_cell_angle_beta                 92.975(4)
_cell_angle_gamma                92.836(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9014(7)
_cell_length_b                   11.2891(8)
_cell_length_c                   14.1824(9)
_cell_measurement_reflns_used    4808
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.47
_cell_volume                     1505.88(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25128
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_correction_T_min  0.8891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7337
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                3927
_reflns_number_total             7337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2735.cif
_cod_data_source_block           I
_cod_original_cell_volume        1505.89(18)
_cod_database_code               2225725
_cod_database_fobs_code          2225725