5,5'-Diamino-2,2'-bipyridin-1,1'-diium bis(5,5'-diamino-2,2'-bipyridin-1-ium) tetrakis(<i>rac</i>-1,1'-binaphthalene-2,2'-diyl phosphate) hexahydrate: a two-dimensional supramolecular hydrogen-bonded network
Wisser, Barbara; Janiak, Christoph; Acta Crystallographica Section E 63 (2007) o2871–o2872; doi:10.1107/S1600536807021794

data_2213814
_publ_section_title
;
 5,5'-Diamino-2,2'-bipyridin-1,1'-diium
 bis(5,5'-diamino-2,2'-bipyridin-1-ium)
 tetrakis(<i>rac</i>-1,1'-binaphthalene-2,2'-diyl phosphate)
 hexahydrate: a two-dimensional supramolecular hydrogen-bonded network
;
_journal_coeditor_code           HG2222
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2871
_journal_page_last               o2872
_journal_paper_doi               10.1107/S1600536807021794
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'C10 H12 N4 2+, 2C10 H11 N4 +, 4C20 H12 O4 P -, 6H2 O'
_chemical_formula_moiety
'C10 H12 N4 2+, 2C10 H11 N4 +, 4C20 H12 O4 P -, 6H2 O'
_chemical_formula_sum            'C110 H94 N12 O22 P4'
_chemical_formula_weight         2059.86
_chemical_name_systematic
;
5,5'-Diamino-2,2'-bipyridin-1,1'-dium bis(5,5'-diamino-2,2'-bipyridin-1-ium)
tetrakis(<i>rac</i>-1,1'-binaphthalene-2,2'-diyl phosphate) hexahydrate
;
_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           SHELXL-97
_cell_angle_alpha                82.940(11)
_cell_angle_beta                 76.232(11)
_cell_angle_gamma                85.571(10)
_cell_formula_units_Z            1
_cell_length_a                   9.7001(16)
_cell_length_b                   14.102(2)
_cell_length_c                   18.244(3)
_cell_measurement_temperature    203(2)
_cell_volume                     2402.5(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \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  0.0982
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24014
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9956
_exptl_absorpt_correction_T_min  0.9142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         8570
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                4686
_reflns_number_total             8570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2222.cif
_cod_data_source_block           I
_cod_database_code               2213814
_cod_database_fobs_code          2213814