Crystal structure of diaquabis(2-ethyl-1H-imidazole-4,5-dicarboxylate)nickel(II) trihydrate, [Ni(H2O)2(C7H7N2O4)2] • 3H2O
Gai Zhang; Ai-Jie Ma; Peng-Peng Lei; Jing-Jing Shang; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 649–; doi:

data_8103240
_publ_section_title
;
 Crystal structure of
 diaquabis(2-ethyl-1H-imidazole-4,5-dicarboxylate)nickel(II) trihydrate,
 [Ni(H2O)2(C7H7N2O4)2] &#x2022; 3H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              649
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C14 H22 N4 Ni O12'
_chemical_formula_weight         497.05
_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                66.2200(10)
_cell_angle_beta                 89.1550(10)
_cell_angle_gamma                70.5130(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1905(7)
_cell_length_b                   8.8488(8)
_cell_length_c                   9.3266(9)
_cell_measurement_temperature    293(2)
_cell_volume                     506.98(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0101
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2556
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.8213
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_size_max          17
_exptl_crystal_size_mid          12
_exptl_crystal_size_min          11
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1765
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0891P)^2^+0.4875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                1686
_reflns_number_total             1765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3579.cff
_cod_data_source_block           ni
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103240