Tetraaqua(2,2'-bipyridine)zinc(II) 4,4'-(6-diethylamino-1,3,5-triazine-2,4-diyldiimino)dibenzenesulfonate
Jie Chen; Yuzhong Ruan; Acta Crystallographica Section E 63 (2007) m2586–m2586; doi:10.1107/S1600536807045849

data_2215634
_publ_section_title
;
 Tetraaqua(2,2'-bipyridine)zinc(II)
 4,4'-(6-diethylamino-1,3,5-triazine-2,4-diyldiimino)dibenzenesulfonate
;
_journal_coeditor_code           PK2046
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2586
_journal_page_last               m2586
_journal_paper_doi               10.1107/S1600536807045849
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C10 H8 N2) (H2 O)4] (C19 H20 N6 O6 S2)'
_chemical_formula_moiety         'C10 H16 N2 O4 Zn 2+, C19 H20 N6 O6 S2 2-'
_chemical_formula_sum            'C29 H36 N8 O10 S2 Zn'
_chemical_formula_weight         786.19
_chemical_name_systematic
;
Tetraaqua(2,2'-bipyridine)zinc(II)
4,4'-(6-diethylamino-1,3,5-triazine-2,4-diyldiimino)dibenzenesulfonate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.758(3)
_cell_length_b                   21.015(6)
_cell_length_c                   12.828(4)
_cell_measurement_reflns_used    7071
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     3439.3(17)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2000)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2000)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2000)'
_computing_molecular_graphics
'CrystalStructure (Molecular Structure Corporation & Rigaku, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25765
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SPHERE in CrystalStructure; Molecular Structure Corporation & Rigaku,
2000)'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0654P)^2^+2.7737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3553
_reflns_number_total             4045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2046.cif
_cod_data_source_block           I
_cod_database_code               2215634
_cod_database_fobs_code          2215634