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_7114994
_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            'C76 H74 N6 O13 W'
_chemical_formula_weight         1463.26
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_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                 104.724(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.132(3)
_cell_length_b                   11.6991(18)
_cell_length_c                   25.988(4)
_cell_measurement_temperature    295(2)
_cell_volume                     7390.1(18)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6046
_diffrn_reflns_theta_full        15.86
_diffrn_reflns_theta_max         15.86
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.927875
_exptl_absorpt_correction_T_min  0.535269
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     434
_refine_ls_number_reflns         3445
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.1025
_refine_ls_shift/su_max          1.510
_refine_ls_shift/su_mean         0.069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1784P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2575
_refine_ls_wR_factor_ref         0.2940
_reflns_number_gt                2166
_reflns_number_total             3445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100561h.txt
_cod_data_source_block           final4
_cod_original_cell_volume        7389.9(19)
_cod_database_code               7114994