Bis(1-methyl-4-oxoimidazolidin-2-iminium) diaquabis(pyridine-2,4-dicarboxylato-κ^2^<i>N</i>,<i>O</i>^2^)zincate(II) dihydrate
Aghabozorg, Hossein; Jafarbak, Fatemeh; Mirzaei, Masoud; Notash, Behrouz; Acta Crystallographica Section E 67 (2011) m435–m436; doi:10.1107/S1600536811008452

data_2229697
_publ_section_title
;
 Bis(1-methyl-4-oxoimidazolidin-2-iminium)
 diaquabis(pyridine-2,4-dicarboxylato-\k^2^<i>N</i>,<i>O</i>^2^)zincate(II)
 dihydrate
;
_journal_coeditor_code           HY2411
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m435
_journal_page_last               m436
_journal_paper_doi               10.1107/S1600536811008452
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C4 H8 N3 O)2 [Zn (C7 H3 N O4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety
'2(C4 H8 N3 O +), C14 H10 N2 O10 Zn 2-, 2(H2 O)'
_chemical_formula_sum            'C22 H30 N8 O14 Zn'
_chemical_formula_weight         695.93
_chemical_name_systematic
;
Bis(1-methyl-4-oxoimidazolidin-2-iminium)
diaquabis(pyridine-2,4-dicarboxylato-\k^2^<i>N</i>,<i>O</i>^2^)zincate(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                81.58(3)
_cell_angle_beta                 85.26(3)
_cell_angle_gamma                74.09(3)
_cell_formula_units_Z            1
_cell_length_a                   5.3209(11)
_cell_length_b                   8.3893(17)
_cell_length_c                   16.621(3)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.48
_cell_volume                     705.1(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7743
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3787
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                3206
_reflns_number_total             3787
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2411.cif
_cod_data_source_block           I
_cod_database_code               2229697
_cod_database_fobs_code          2229697