Diaqua(5-carboxybenzene-1,3-dicarboxylato-κ<i>O</i>^1^)[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato-κ^2^<i>O</i>^5^,<i>O</i>^6^]zinc monohydrate
Ye, Zhong-Li; Xin, Guang-Hua; Zhang, Fu-Tian; Xiao, Dong-Rong; Acta Crystallographica Section E 69 (2013) m127–; doi:10.1107/S1600536813002122

data_2237297
_publ_section_title
;
 Diaqua(5-carboxybenzene-1,3-dicarboxylato-\k<i>O</i>^1^)[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato-\k^2^<i>O</i>^5^,<i>O</i>^6^]zinc
 monohydrate
;
_journal_coeditor_code           CV5383
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m127
_journal_paper_doi               10.1107/S1600536813002122
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (C14 H17 N5 O3) (C9 H4 O6) (H2 O)2], H2 O'
_chemical_formula_moiety         'C23 H25 N5 O11 Zn, H2 O'
_chemical_formula_sum            'C23 H27 N5 O12 Zn'
_chemical_formula_weight         630.87
_chemical_name_systematic
'Diaqua(5-carboxybenzene-1,3-dicarboxylato-\k<i>O</i>^1^)[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato-\k^2^<i>O</i>^5^,<i>O</i>^6^]zinc monohydrate'
_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                 125.575(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5019(11)
_cell_length_b                   12.5743(10)
_cell_length_c                   17.7314(10)
_cell_measurement_reflns_used    12140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.85
_cell_volume                     2448.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12140
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.7030
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0276
_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^)+(0.1050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                3894
_reflns_number_total             4299
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5383.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237297
_cod_database_fobs_code          2237297