Diaquabis(4-carboxy-2-ethyl-1<i>H</i>-imidazole-5-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)zinc <i>N</i>,<i>N</i>-dimethylformamide disolvate
Hao, Cheng-Jun; Xie, Hui; Acta Crystallographica Section E 67 (2011) m583–; doi:10.1107/S1600536811012992

data_2230098
_publ_section_title
;
 Diaquabis(4-carboxy-2-ethyl-1<i>H</i>-imidazole-5-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^)zinc
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           NK2096
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m583
_journal_paper_doi               10.1107/S1600536811012992
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C7 H7 N2 O4)2 (H2 O)2] , 2C3 H7 N O'
_chemical_formula_moiety         'C14 H18 N4 O10 Zn , 2(C3 H7 N O)'
_chemical_formula_sum            'C20 H32 N6 O12 Zn'
_chemical_formula_weight         613.89
_chemical_name_systematic
;
Diaquabis(4-carboxy-2-ethyl-1<i>H</i>-imidazole-5-carboxylato-
\k^2^<i>N</i>^3^,<i>O</i>^4^)zinc <i>N</i>,<i>N</i>-dimethylformamide
 disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.846(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2817(8)
_cell_length_b                   20.660(2)
_cell_length_c                   9.3623(9)
_cell_measurement_reflns_used    5837
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.82
_cell_volume                     1307.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10742
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0471
_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^)+(0.0387P)^2^+0.6624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                2083
_reflns_number_total             2619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2096.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230098
_cod_database_fobs_code          2230098