<i>trans-</i>Diaquabis(ethylenediamine)zinc(II) 2-(sulfanilamido)pyrimidine monohydrate
Işık, Şamil; Köysal, Yavuz; Yavuz, Metin; Heren, Zerrin; Vurucu, Leyla; Acta Crystallographica Section E 61 (2005) m2066–m2068; doi:10.1107/S1600536805029673

data_2206940
_publ_section_title
;
 <i>trans-</i>Diaquabis(ethylenediamine)zinc(II)
 2-(sulfanilamido)pyrimidine monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2066
_journal_page_last               m2068
_journal_paper_doi               10.1107/S1600536805029673
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Zn (C4 H8 N4) (H2 O)2] (C10 H9 N4 O2 S)2 , H2 O'
_chemical_formula_moiety         'C4 H20 Zn N4 O2 , 2C10 H9 N4 O2 S , H2 O'
_chemical_formula_sum            'C24 H40 N12 O7 S2 Zn'
_chemical_formula_weight         738.17
_chemical_name_systematic
;
Bis(ethylenediamine)zinc(II) bis(2-sulfanilamidopyrimidine) trihydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.510(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7400(5)
_cell_length_b                   14.6581(7)
_cell_length_c                   15.9408(6)
_cell_measurement_reflns_used    28720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      1.28
_cell_volume                     3200.6(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \f
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32597
_diffrn_reflns_theta_full        26.60
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.8291
_exptl_absorpt_correction_T_min  0.7489
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.567
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6655
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0765P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                4864
_reflns_number_total             6655
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6244.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2206940
_cod_database_fobs_code          2206940