μ-4,4'-Bipyridine-κ^2^<i>N</i>:<i>N</i>'-bis[tetraaqua(4,4'-bipyridine-κ<i>N</i>)dimanganese(II)] bis(4-aminobenzoate) bis(perchlorate)‒4,4'-bipyridine‒water (1/2/4): a supramolecular system constructed by π‒π and hydrogen-bond interactions
Wang, Jun; Gao, Junlin; Zhao, Wenhua; Acta Crystallographica Section C 68 (2012) m255–m258; doi:10.1107/S0108270112033616

data_2018664
_publ_section_title
;
 \m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>'-bis[tetraaqua(4,4'-bipyridine-\k<i>N</i>)dimanganese(II)]
 bis(4-aminobenzoate) bis(perchlorate)--4,4'-bipyridine--water (1/2/4): a
 supramolecular system constructed by \p--\p and hydrogen-bond
 interactions
;
_journal_coeditor_code           SK3444
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m255
_journal_page_last               m258
_journal_paper_doi               10.1107/S0108270112033616
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Mn2 (C10 H8 N2)3 (H2 O)8] (C7 H6 N O2)2 (Cl O4)2, 2C10 H8 N2, 4H2 O'
_chemical_formula_moiety
'C30 H40 Mn2 N6 O8 4+, 2(C7 H6 N O2 -), 2(Cl O4 -), 2(C10 H8 N2), 4(H2 O)'
_chemical_formula_sum            'C64 H76 Cl2 Mn2 N12 O24'
_chemical_formula_weight         1578.15
_chemical_name_systematic
;
\m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>'-bis[tetraaqua(4,4'-bipyridine-
\k<i>N</i>)dimanaganese(II)] bis(4-aminobenzoate)
bis(perchlorate)--4,4'-bipyridine--water (1/2/4)
;
_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                 120.322(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.4565(6)
_cell_length_b                   7.0010(2)
_cell_length_c                   31.1252(9)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.26
_cell_volume                     3659.7(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.1057
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            43254
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.9106
_exptl_absorpt_correction_T_min  0.8847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0384P)^2^+3.6414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                3566
_reflns_number_total             6638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3444.cif
_cod_data_source_block           I
_cod_original_cell_volume        3659.73(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018664
_cod_database_fobs_code          2018664