Diaquabis(pyrimidine-2-carboxylic acid-κ^2^<i>N</i>,<i>O</i>)cobalt(II) dichloride
Duan-Jun Xu; Bing-Yu Zhang; Qian Yang; Jing-Jing Nie; Acta Crystallographica Section E 64 (2008) m77–m77; doi:10.1107/S1600536807063258

data_2217224
_publ_section_title
;
 Diaquabis(pyrimidine-2-carboxylic
 acid-\k^2^<i>N</i>,<i>O</i>)cobalt(II) dichloride
;
_journal_coeditor_code           NG2402
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m77
_journal_page_last               m77
_journal_paper_doi               10.1107/S1600536807063258
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C5 H4 N2 O2)2 (H2 O)2] Cl2'
_chemical_formula_moiety         'C10 H12 Co N4 O6 2+, 2(Cl -)'
_chemical_formula_sum            'C10 H12 Cl2 Co N4 O6'
_chemical_formula_weight         414.07
_chemical_name_systematic
;
Diaquabis(pyrimidine-2-carboxylic acid-\k^2^<i>N</i>,<i>O</i>)cobalt(II)
dichloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.254(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2803(8)
_cell_length_b                   10.361(2)
_cell_length_c                   11.906(2)
_cell_measurement_reflns_used    2668
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      3.5
_cell_volume                     771.5(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7413
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.44
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.717
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0359P)^2^+1.9784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                1178
_reflns_number_total             1763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2402.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217224
_cod_database_fobs_code          2217224