Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)bis(4-formylbenzoato-κ<i>O</i>)cobalt(II)
Sertçelik, Mustafa; Tercan, Barış; Şahin, Ertan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 65 (2009) m389–m390; doi:10.1107/S1600536809008265

data_2221556
_publ_section_title
Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>^1^)bis(4-formylbenzoato-\k<i>O</i>)cobalt(II)
_journal_coeditor_code           XU2489
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m389
_journal_page_last               m390
_journal_paper_doi               10.1107/S1600536809008265
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C8 H5 O3)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C36 H42 Co N4 O10'
_chemical_formula_sum            'C36 H42 Co N4 O10'
_chemical_formula_weight         749.67
_chemical_name_systematic
;
Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>^1^)bis(4-
formylbenzoato-\k<i>O</i>)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                85.433(2)
_cell_angle_beta                 78.608(3)
_cell_angle_gamma                68.022(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2962(2)
_cell_length_b                   8.6863(3)
_cell_length_c                   15.9453(5)
_cell_measurement_reflns_used    4172
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3607
_cell_measurement_theta_min      2.5287
_cell_volume                     918.64(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19487
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             393
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0999P)^2^+0.5936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                3016
_reflns_number_total             3755
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2489.cif
_cod_data_source_block           I
_cod_database_code               2221556
_cod_database_fobs_code          2221556