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_7114993
_publ_section_title
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 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)
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_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1300
_journal_paper_doi               10.1039/b100561h
_journal_year                    2001
_chemical_formula_sum            'C96 H78 N12 O12 W'
_chemical_formula_weight         1775.56
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           146
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   27.1402(1)
_cell_length_b                   27.1402(1)
_cell_length_c                   9.7013(1)
_cell_measurement_temperature    173(2)
_cell_volume                     6188.52(7)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Bruker SMART 1K CCD'
_diffrn_measurement_method       '0.3 deg. \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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8846
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.693905
_exptl_absorpt_correction_T_min  0.349149
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.659
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.446(12)
_refine_ls_extinction_coef       0.00049(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.577
_refine_ls_goodness_of_fit_obs   0.571
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.577
_refine_ls_restrained_S_obs      0.571
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_obs          0.0332
_refine_ls_shift/esd_max         -5.727
_refine_ls_shift/esd_mean        0.259
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0825
_refine_ls_wR_factor_obs         0.0772
_reflns_number_observed          4306
_reflns_number_total             4778
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b100561h.txt
_cod_data_source_block           os10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      R3
_cod_original_formula_sum        'C96 H78 N12 O12 W1'
_cod_database_code               7114993