Diaqua[5,5'-dicarboxy-2,2'-(propane-1,3-diyl)bis(1<i>H</i>-imidazole-4-carboxylato)]nickel(II) dihydrate
Jin, Guang-Hua; Li, Xifeng; Hu, Chunyue; Hu, Lixin; Acta Crystallographica Section E 67 (2011) m988–; doi:10.1107/S1600536811024391

data_2230906
_publ_section_title
;
 Diaqua[5,5'-dicarboxy-2,2'-(propane-1,3-diyl)bis(1<i>H</i>-imidazole-4-carboxylato)]nickel(II)
 dihydrate
;
_journal_coeditor_code           WM2496
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m988
_journal_paper_doi               10.1107/S1600536811024391
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C13 H10 N4 O8) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C13 H14 N4 Ni O10, 2(H2 O1)'
_chemical_formula_sum            'C13 H18 N4 Ni O12'
_chemical_formula_weight         481.02
_chemical_name_systematic
;
Diaqua[5,5'-dicarboxy-2,2'-(propane-1,3-diyl)bis(1<i>H</i>-imidazole-4-
carboxylato)]nickel(II) dihydrate
;
_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                108.81(3)
_cell_angle_beta                 92.34(3)
_cell_angle_gamma                116.18(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9852(18)
_cell_length_b                   9.4392(19)
_cell_length_c                   12.538(3)
_cell_measurement_reflns_used    2450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8605
_cell_measurement_theta_min      2.5867
_cell_volume                     882.1(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9532
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.8430
_exptl_absorpt_correction_T_min  0.7899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0560P)^2^+0.3821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                3037
_reflns_number_total             3451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2496.cif
_cod_data_source_block           I
_cod_database_code               2230906
_cod_database_fobs_code          2230906