<i>mer</i>-Diaquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)[orotato(2–)]cobalt(II)
Yeşilel, Okan Zafer; Ölmez, Halis; Arıcı, Cengiz; Acta Crystallographica Section C 63 (2007) m240–m242; doi:10.1107/S0108270107018021

data_2016003
_publ_section_title
<i>mer</i>-Diaquabis(1<i>H</i>-imidazole-\k<i>N</i>^3^)[orotato(2--)]cobalt(II)
_journal_coeditor_code           SF3031
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m240
_journal_page_last               m242
_journal_paper_doi               10.1107/S0108270107018021
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C5 H2 N2 O4) (C3 H4 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C11 H14 Co N6 O6'
_chemical_formula_sum            'C11 H14 Co N6 O6'
_chemical_formula_weight         385.21
_chemical_name_common            Diaquabis(imidazole)(orotate)cobalt(II)
_chemical_name_systematic
;
mer-diaquabis(1H-imidazole-\kN^3^)[1,2,3,6-tetrahydro-2,6-dioxopyrimidine-
4-carboxylato(2-)]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           'CAD4 EXPRESS'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.978(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6280(10)
_cell_length_b                   13.5160(10)
_cell_length_c                   13.6950(10)
_cell_measurement_reflns_used    20122
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.39
_cell_volume                     1572.9(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1993)'
_computing_data_reduction        'CAD-4 EXPRESS'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'rotation method'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3009
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(CAD-4 EXPRESS; Enraf--Nonius, 1993)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.802
_refine_ls_extinction_coef       0.0123(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0706P)^2^+0.6775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                2552
_reflns_number_total             2815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3031.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016003
_cod_database_fobs_code          2016003