<i>trans</i>-Diaquabis(pyridazine-3-carboxylato-κ^2^<i>N</i>^2^,<i>O</i>)cobalt(II) dihydrate
Artetxe, Beñat; Reinoso, Santiago; San Felices, Leire; Martín-Caballero, Jagoba; Gutiérrez-Zorrilla, Juan M.; Acta Crystallographica Section E 69 (2013) m420–m421; doi:10.1107/S1600536813017340

data_2238197
_publ_section_title
;
 <i>trans</i>-Diaquabis(pyridazine-3-carboxylato-\k^2^<i>N</i>^2^,<i>O</i>)cobalt(II)
 dihydrate
;
_journal_coeditor_code           IS5284
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m420
_journal_page_last               m421
_journal_paper_doi               10.1107/S1600536813017340
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C5 H3 N2 O2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C10 H10 Co N4 O6, 2(H2 O)'
_chemical_formula_sum            'C10 H14 Co N4 O8'
_chemical_formula_weight         377.18
_chemical_name_systematic
'<i>trans</i>-Diaquabis(pyridazine-3-carboxylato-\k^2^<i>N</i>^2^,<i>O</i>)cobalt(II) dihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                79.673(8)
_cell_angle_beta                 89.875(7)
_cell_angle_gamma                72.321(8)
_cell_formula_units_Z            1
_cell_length_a                   5.2934(4)
_cell_length_b                   7.2817(8)
_cell_length_c                   9.6196(9)
_cell_measurement_reflns_used    1404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.148
_cell_volume                     347.01(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2439
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova Single source at offset'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2202
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             193
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1369
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+0.2394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                1309
_reflns_number_total             1369
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5284.cif
_cod_data_source_block           I
_cod_database_code               2238197
_cod_database_fobs_code          2238197