(Adipato-κ^2^<i>O</i>,<i>O</i>')diaqua[bis(pyridin-2-yl-κ<i>N</i>)amine]cobalt(II) trihydrate
Setifi, Zouaoui; Setifi, Fatima; Smith, Graham; El-Ghozzi, Malika; Rouag, Djamil-Azzeddine; Avignant, Daniel; Merazig, Hocine; Acta Crystallographica Section E 69 (2013) m335–m336; doi:10.1107/S1600536813012981

data_2238026
_publ_section_title
;
 (Adipato-\k^2^<i>O</i>,<i>O</i>')diaqua[bis(pyridin-2-yl-\k<i>N</i>)amine]cobalt(II)
 trihydrate
;
_journal_coeditor_code           SJ5322
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m335
_journal_page_last               m336
_journal_paper_doi               10.1107/S1600536813012981
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C6 H8 O4) (C10 H9 N3) (H2 O)2], 3H2 O'
_chemical_formula_moiety         'C16 H21 Co N3 O6, 3(H2 O)'
_chemical_formula_sum            'C16 H27 Co N3 O9'
_chemical_formula_weight         464.34
_chemical_name_systematic
'(Adipato-\k^2^<i>O</i>,<i>O</i>')diaqua[bis(pyridin-2-yl-\k<i>N</i>)amine]cobalt(II) trihydrate'
_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
_cell_angle_alpha                100.8870(10)
_cell_angle_beta                 105.8910(10)
_cell_angle_gamma                107.8890(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9587(3)
_cell_length_b                   10.5458(3)
_cell_length_c                   11.0885(3)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.85
_cell_measurement_theta_min      2.45
_cell_volume                     1017.38(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28998
_diffrn_reflns_theta_full        33.89
_diffrn_reflns_theta_max         33.89
_diffrn_reflns_theta_min         3.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.8552
_exptl_absorpt_correction_T_min  0.8003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         8197
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0677P)^2^+0.0480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                6984
_reflns_number_total             8197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5322.cif
_cod_data_source_block           I
_cod_database_code               2238026
_cod_database_fobs_code          2238026