Tetraaquabis(orotato-κ<i>O</i>)cobalt(II) dihydrate
Ay, Ahmet Nedim; Köse, Dursun Ali; Tercan, Barış; Yüksel, Fatma; Hökelek, Tuncer; Acta Crystallographica Section E 66 (2010) m612–m613; doi:10.1107/S1600536810015837

data_2226337
_publ_section_title
;
 Tetraaquabis(orotato-\k<i>O</i>)cobalt(II) dihydrate
;
_journal_coeditor_code           XU2754
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m612
_journal_page_last               m613
_journal_paper_doi               10.1107/S1600536810015837
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C5 H3 N2 O4)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C10 H14 Co N4 O12, 2(H2 O)'
_chemical_formula_sum            'C10 H18 Co N4 O14'
_chemical_formula_weight         477.21
_chemical_name_systematic
;
Tetraaquabis(orotato-\k<i>O</i>)cobalt(II) dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.224(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8715(5)
_cell_length_b                   13.1514(7)
_cell_length_c                   6.7281(3)
_cell_measurement_reflns_used    2967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.2881
_cell_measurement_theta_min      2.1548
_cell_volume                     872.81(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Bruker Kappa APEXII CCD area-detector diffractometer'
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6413
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.8512
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.987
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1060P)^2^+1.3319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                1905
_reflns_number_total             2006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2754.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226337
_cod_database_fobs_code          2226337