Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)bis(4-methylbenzoato-κ<i>O</i>)cobalt(II)
Necefoğlu, Hacali; Çimen, Efdal; Tercan, Barış; Ermiş, Emel; Hökelek, Tuncer; Acta Crystallographica Section E 66 (2010) m556–m557; doi:10.1107/S1600536810013954

data_2225808
_publ_section_title
;
 Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>^1^)bis(4-methylbenzoato-\k<i>O</i>)cobalt(II)
;
_journal_coeditor_code           CI5076
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m556
_journal_page_last               m557
_journal_paper_doi               10.1107/S1600536810013954
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C8 H7 O2)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C36 H46 Co N4 O8'
_chemical_formula_sum            'C36 H46 Co N4 O8'
_chemical_formula_weight         721.70
_chemical_name_systematic
;
Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>^1^)bis(4-
methylbenzoato-\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                84.090(3)
_cell_angle_beta                 77.583(3)
_cell_angle_gamma                67.271(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2791(2)
_cell_length_b                   8.5453(2)
_cell_length_c                   16.0438(4)
_cell_measurement_reflns_used    7347
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.58
_cell_volume                     898.71(4)
_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) 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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15243
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9219
_exptl_absorpt_correction_T_min  0.8518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             381
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4484
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0314P)^2^+0.8168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                3821
_reflns_number_total             4484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5076.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2225808
_cod_database_fobs_code          2225808