μ-4,4'-Bipyridine-κ^2^<i>N</i>:<i>N</i>'-bis[triaqua(4,4'-bipyridine-κ<i>N</i>)cadmium(II)] bis(3-aminobenzoate) bis(perchlorate) dihydrate: a novel supramolecular system constructed by π–π and hydrogen-bonding interactions
Gao, Junlin; Wang, Jun; Nie, Jianhua; Acta Crystallographica Section C 67 (2011) m181–m184; doi:10.1107/S0108270111017690

data_2018100
_publ_section_title
;
 \m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>'-bis[triaqua(4,4'-bipyridine-\k<i>N</i>)cadmium(II)]
 bis(3-aminobenzoate) bis(perchlorate) dihydrate: a novel
 supramolecular system constructed by \p--\p and hydrogen-bonding
 interactions
;
_journal_coeditor_code           DN3162
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m181
_journal_page_last               m184
_journal_paper_doi               10.1107/S0108270111017690
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cd2 (C10 H8 N2)5 (H2 O)6] (C7 H6 N O2)2 (Cl O4)2, 2H2 O'
_chemical_formula_moiety
'C50 H52 Cd2 N10 O6 4+, 2(C7 H6 N O2 -), 2(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C64 H68 Cd2 Cl2 N12 O20'
_chemical_formula_weight         1621.00
_chemical_name_systematic
;
\m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>'-bis[triaqua(4,4'-bipyridine-
\k<i>N</i>)cadmium(II)] bis(3-aminobenzoate) bis(perchlorate) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.6860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.44360(10)
_cell_length_b                   19.0015(4)
_cell_length_c                   23.7517(5)
_cell_measurement_reflns_used    5600
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.27
_cell_volume                     3357.98(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29403
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.8256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6746
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+2.5909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                5834
_reflns_number_total             6746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3162.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018100
_cod_database_fobs_code          2018100