Crystal structure of diaquabis(hydrogen 2-ethyl-1H-imidazole-4,5-dicarboxylato-k2N,O)cobalt(II) dihydrate, Co(H2O)2(C7H7N2O4)2 · 2H2O
Xin-Yu Yang; Li-Yan Yang; Peng-Peng Lei; Jing Jing Shang; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 59–; doi:

data_8103274
_publ_section_title
;
 Crystal structure of diaquabis(hydrogen
 2-ethyl-1H-imidazole-4,5-dicarboxylato-k2N,O)cobalt(II) dihydrate,
 Co(H2O)2(C7H7N2O4)2 &#x00B7; 2H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              59
_journal_volume                  227
_journal_year                    2012
_chemical_formula_sum            'C14 H22 Co N4 O12'
_chemical_formula_weight         497.29
_space_group_IT_number           2
_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                66.0360(10)
_cell_angle_beta                 88.4520(10)
_cell_angle_gamma                70.8820(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1485(8)
_cell_length_b                   8.8837(9)
_cell_length_c                   9.3461(10)
_cell_measurement_temperature    293(2)
_cell_volume                     508.57(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3007
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.8526
_exptl_absorpt_correction_T_min  0.8382
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             257
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.901
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2188
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0952P)^2^+0.4160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                2020
_reflns_number_total             2188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3510.cff
_cod_data_source_block           co
_cod_database_code               8103274