Tetraaquabis[1-(3-carboxyphenyl)-4,4'-bipyridin-1-ium-κ<i>N</i>^1'^]zinc bis(4,5-carboxybenzene-1,2-dicarboxylate) 2.5-hydrate
Zhang, Jie; Tan, Yi; Fu, Zhiyong; Acta Crystallographica Section E 67 (2011) m1701–m1702; doi:10.1107/S1600536811045156

data_2232771
_publ_section_title
;
 Tetraaquabis[1-(3-carboxyphenyl)-4,4'-bipyridin-1-ium-\k<i>N</i>^1'^]zinc
 bis(4,5-carboxybenzene-1,2-dicarboxylate) 2.5-hydrate
;
_journal_coeditor_code           HY2468
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1701
_journal_page_last               m1702
_journal_paper_doi               10.1107/S1600536811045156
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn (C17 H13 N2 O2)2 (H2 O)4] (C10 H4 O8)2, 2.5H2 O'
_chemical_formula_moiety
'C34 H34 N4 O8 Zn 4+, 2(C10 H4 O8 2-), 2.5(H2 O)'
_chemical_formula_sum            'C54 H47 N4 O26.5 Zn'
_chemical_formula_weight         1241.33
_chemical_name_systematic
;
Tetraaquabis[1-(3-carboxyphenyl)-4,4'-bipyridin-1-ium-\k<i>N</i>^1'^]zinc
bis(4,5-carboxybenzene-1,2-dicarboxylate) 2.5-hydrate
;
_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                 110.431(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5476(2)
_cell_length_b                   19.5528(4)
_cell_length_c                   19.2752(4)
_cell_measurement_reflns_used    4867
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.06
_cell_volume                     2665.63(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25451
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.82506
_exptl_absorpt_correction_T_min  0.78102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         4867
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0331P)^2^+1.4430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                4250
_reflns_number_total             4867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2468.cif
_cod_data_source_block           I
_cod_original_cell_volume        2665.63(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232771
_cod_database_fobs_code          2232771