Diaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylato-κ<i>N</i>^3^)(1,10-phenanthroline)zinc(II) dihydrate
Li, Xing; Bi, Wenhua; Yuan, Daqiang; Cao, Rong; Acta Crystallographica Section E 59 (2003) m470–m472; doi:10.1107/S1600536803012819

data_2202772
_publ_section_title
;Diaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylato-\k<i>N</i>^3^)(1,10-phenanthroline)zinc(II)
 dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m470
_journal_page_last               m472
_journal_paper_doi               10.1107/S1600536803012819
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C5 H2 N2 O4) (C12 H8 N2) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C17 H14 N4 O6 Zn, 2H2 O'
_chemical_formula_sum            'C17 H18 N4 O8 Zn'
_chemical_formula_weight         471.72
_chemical_name_systematic
;
Diaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylato-\kN^3^)(1,10-
phenanthroline)zinc(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                91.834(2)
_cell_angle_beta                 94.264(2)
_cell_angle_gamma                111.9150(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9351(6)
_cell_length_b                   10.1874(8)
_cell_length_c                   12.6841(10)
_cell_measurement_reflns_used    2440
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.61
_cell_volume                     946.65(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens 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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4875
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.802
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0626P)^2^+4.4071P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                2680
_reflns_number_total             3303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6249.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2202772
_cod_database_fobs_code          2202772