<i>trans</i>-Diaquabis(nicotinamide-κ<i>N</i>)bis(salicylato-κ<i>O</i>)cobalt(II)
Şahin, Onur; Büyükgüngör, Orhan; Köse, Dursun Ali; Necefoglu, Hacali; Acta Crystallographica Section C 64 (2008) m317–m320; doi:10.1107/S0108270108029521

data_2016812
_publ_section_title
<i>trans</i>-Diaquabis(nicotinamide-\k<i>N</i>)bis(salicylato-\k<i>O</i>)cobalt(II)
_journal_coeditor_code           HJ3085
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m317
_journal_page_last               m320
_journal_paper_doi               10.1107/S0108270108029521
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C7 H5 O3)2 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C26 H26 Co N4 O10'
_chemical_formula_sum            'C26 H26 Co N4 O10'
_chemical_formula_weight         613.44
_chemical_name_systematic
;
trans-Diaquabis(nicotinamide-\k<i>N</i>)bis(salicylato-\k<i>O</i>)cobalt(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.774(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0484(4)
_cell_length_b                   19.4249(7)
_cell_length_c                   10.3331(5)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.09
_cell_volume                     1331.33(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_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      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       '\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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9880
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.8109
_exptl_absorpt_correction_T_min  0.5493
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.673
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.012(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5360
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.1543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                4725
_reflns_number_total             5360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3085.cif
_cod_data_source_block           I
_cod_original_cell_volume        1331.33(11)
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2016812
_cod_database_fobs_code          2016812