The monodentate 4,4'-bipyridine complex tetraaquabis(4,4'-bipyridine)zinc(II) bis(4-carboxybenzenesulfonate)
Zhang, Li-Ping; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m1768–m1770; doi:10.1107/S1600536805025377

data_2206778
_publ_section_title
;
 The monodentate 4,4'-bipyridine complex
 tetraaquabis(4,4'-bipyridine)zinc(II) bis(4-carboxybenzenesulfonate)
;
_journal_coeditor_code           OM6255
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1768
_journal_page_last               m1770
_journal_paper_doi               10.1107/S1600536805025377
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C10 H8 N2)2 (H2 O)4] (C7 H5 O5 S)2'
_chemical_formula_moiety         'C20 H24 N4 O4 Zn 2+ , 2C7 H5 O5 S -'
_chemical_formula_sum            'C34 H34 N4 O14 S2 Zn'
_chemical_formula_weight         852.14
_chemical_name_systematic
;
tetraaquabis(4,4'-bipyridine)zinc(II) bis(4-carboxybenzenesulfonate)
;
_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           SHELXL97
_cell_angle_alpha                92.2560(10)
_cell_angle_beta                 93.6600(10)
_cell_angle_gamma                111.0390(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5086(4)
_cell_length_b                   7.7202(4)
_cell_length_c                   16.7277(9)
_cell_measurement_reflns_used    4470
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.814
_cell_measurement_theta_min      2.833
_cell_volume                     901.16(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX 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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6510
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.8244
_exptl_absorpt_correction_T_min  0.7382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.734
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0639P)^2^+1.2213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                2947
_reflns_number_total             3146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6255.cif
_cod_data_source_block           I
_cod_database_code               2206778