Diaquabis(5-carboxy-2-ethyl-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)cobalt(II) trihydrate
Miao, Dong-Liang; Li, Shi-Jie; Song, Wen-Dong; Tong, Shao-Wei; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m373–m374; doi:10.1107/S1600536812008902

data_2234456
_publ_section_title
;
 Diaquabis(5-carboxy-2-ethyl-1<i>H</i>-imidazole-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^)cobalt(II)
 trihydrate
;
_journal_coeditor_code           XU5468
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m373
_journal_page_last               m374
_journal_paper_doi               10.1107/S1600536812008902
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C7 H7 N2 O4)2 (H2 O)2], 3H2 O'
_chemical_formula_moiety         'C14 H24 Co N4 O13'
_chemical_formula_sum            'C14 H24 Co N4 O13'
_chemical_formula_weight         515.30
_chemical_name_systematic
;
Diaquabis(5-carboxy-2-ethyl-1<i>H</i>-imidazole-4-carboxylato-
\k^2^<i>N</i>^3^,<i>O</i>^4^)cobalt(II) trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.06(3)
_cell_angle_beta                 88.66(3)
_cell_angle_gamma                70.97(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1615(14)
_cell_length_b                   8.8729(18)
_cell_length_c                   9.3815(19)
_cell_measurement_reflns_used    7174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.4
_cell_volume                     511.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5086
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.7810
_exptl_absorpt_correction_T_min  0.7810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             267
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.727
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2319
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0200P)^2^+1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                1578
_reflns_number_total             2319
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5468.cif
_cod_data_source_block           I
_cod_original_cell_volume        511.0(3)
_cod_database_code               2234456
_cod_database_fobs_code          2234456