Diaquabis(1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>)cobalt(II)
Artetxe, Beñat; San Felices, Leire; Pache, Aroa; Reinoso, Santiago; Gutiérrez-Zorrilla, Juan M.; Acta Crystallographica Section E 69 (2013) m94–; doi:10.1107/S1600536813000330

data_2237433
_publ_section_title
;
 Diaquabis(1<i>H</i>-imidazole-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>)cobalt(II)
;
_journal_coeditor_code           ZJ2099
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m94
_journal_paper_doi               10.1107/S1600536813000330
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C4 H3 N2 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C8 H10 Co1 N4 O6'
_chemical_formula_sum            'C8 H10 Co N4 O6'
_chemical_formula_weight         317.13
_chemical_name_common
;
Diaquabis(1<i>H</i>-imidazole-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>)cobalt(II)
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1236(16)
_cell_length_b                   11.6305(2)
_cell_length_c                   13.5496(4)
_cell_measurement_reflns_used    1055
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      28.0575
_cell_measurement_theta_min      1.7474
_cell_volume                     1122.6(3)
_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    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector_area_resol_mean 16.2439
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova (single source at offset)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2396
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.247
_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     95
_refine_ls_number_reflns         1162
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0201P)^2^+1.0008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                1025
_reflns_number_total             1162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zj2099.cif
_cod_data_source_block           I
_cod_database_code               2237433
_cod_database_fobs_code          2237433