Diaquabis(5-carboxy-2-ethyl-1<i>H</i>-imidazole-5-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)zinc trihydrate
Zhang, Gang; Acta Crystallographica Section E 67 (2011) m717–; doi:10.1107/S160053681101676X

data_2230530
_publ_section_title
;
 Diaquabis(5-carboxy-2-ethyl-1<i>H</i>-imidazole-5-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^)zinc
 trihydrate
;
_journal_coeditor_code           XU5200
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m717
_journal_paper_doi               10.1107/S160053681101676X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C7 H7 N2 O4)2 (H2 O)2], 3H2 O'
_chemical_formula_moiety         'C14 H18 N4 O10 Zn, 3(H2 O)'
_chemical_formula_sum            'C14 H24 N4 O13 Zn'
_chemical_formula_weight         521.74
_chemical_name_systematic
;
Diaquabis(5-carboxy-2-ethyl-1<i>H</i>-imidazole-5-carboxylato-
\k^2^<i>N</i>^3^,<i>O</i>^4^)zinc 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                65.7690(10)
_cell_angle_beta                 88.587(2)
_cell_angle_gamma                70.6760(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2290(10)
_cell_length_b                   8.8959(12)
_cell_length_c                   9.3541(15)
_cell_measurement_reflns_used    1329
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.466
_cell_measurement_theta_min      2.408
_cell_volume                     513.31(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2676
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.7758
_exptl_absorpt_correction_T_min  0.7497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.712
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0572P)^2^+0.7163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                1532
_reflns_number_total             1774
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5200.cif
_cod_data_source_block           I
_cod_database_code               2230530
_cod_database_fobs_code          2230530