Crystal structure of diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)bis(2,4,6-trimethylbenzoato-κ<i>O</i>^1^)cobalt(II)
Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Özkaya, Safiye; Çatak Çelik, Raziye; Hökelek, Tuncer; Acta Crystallographica Section E 72 (2016) 498–501; doi:10.1107/S2056989016004059

data_2241608
_publ_section_title
;
 Crystal structure of
 diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>^1^)bis(2,4,6-trimethylbenzoato-\k<i>O</i>^1^)cobalt(II)
;
_journal_coeditor_code           WM5273
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              498
_journal_page_last               501
_journal_paper_doi               10.1107/S2056989016004059
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (C10 H11 O2)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C40 H54 Co N4 O8'
_chemical_formula_sum            'C40 H54 Co N4 O8'
_chemical_formula_weight         777.80
_chemical_name_systematic
Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>^1^)bis(2,4,6-trimethylbenzoato-\k<i>O</i>^1^)cobalt(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 111.596(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9646(4)
_cell_length_b                   10.8636(3)
_cell_length_c                   15.6297(5)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.34
_cell_volume                     2046.79(12)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2012)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42492
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            'translucent light pink'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0662P)^2^+1.2728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                3701
_reflns_number_total             5124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5273sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241608
_cod_database_fobs_code          2241608