Hydrogen bonds between polyphenol (p-HOC6H4O)6W and bipyridines: (4,4′-bipy·HOC6H4O)6W and 3-D networks [{4,4′-(NC5H4)2(CH2CH2)}n{(HOC6H4O)6W}]∞(n = 2, 3)
Vaid, Thomas P.; Sydora, Orson L.; Douthwaite, Richard E.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Chemical Communications  (2001) 1300–; doi:10.1039/b100561h

data_7114992
_publ_section_title
;
 Hydrogen bonds between polyphenol (p-HOC6H4O)6W and bipyridines:
 (4,4&#x2032;-bipy&#x00B7;HOC6H4O)6W and 3-D networks
 [{4,4&#x2032;-(NC5H4)2(CH2CH2)}n{(HOC6H4O)6W}]\\infty (n = 2, 3)
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1300
_journal_paper_doi               10.1039/b100561h
_journal_year                    2001
_chemical_formula_sum            'C60 H54 N4 O12 W'
_chemical_formula_weight         1206.92
_chemical_name_systematic
; 
? 
;
_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                86.9380(10)
_cell_angle_beta                 83.5980(10)
_cell_angle_gamma                88.5040(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5723(3)
_cell_length_b                   11.2623(4)
_cell_length_c                   26.9897(9)
_cell_measurement_temperature    296(2)
_cell_volume                     2886.79(17)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Bruker 1K CCD'
_diffrn_measurement_method       '0.3 degree omega 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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16628
_diffrn_reflns_theta_full        26.15
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.962273
_exptl_absorpt_correction_T_min  0.702253
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9721
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          3.433
_refine_ls_shift/su_mean         0.114
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                7605
_reflns_number_total             9721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100561h.txt
_cod_data_source_block           final2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114992