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_7114991
_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            'C50 H52 O14 W'
_chemical_formula_weight         1060.77
_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
_cell_angle_alpha                97.120(10)
_cell_angle_beta                 102.200(10)
_cell_angle_gamma                108.510(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3360(10)
_cell_length_b                   11.8990(10)
_cell_length_c                   21.761(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.765
_cell_measurement_theta_min      3.924
_cell_volume                     2427.3(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6719
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        3.46
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   'empirical by \y-scans'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0018(2)
_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   1.009
_refine_ls_goodness_of_fit_obs   0.986
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     635
_refine_ls_number_reflns         6287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      0.986
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_max         1.078
_refine_ls_shift/esd_mean        0.262
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+4.6551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0987
_refine_ls_wR_factor_obs         0.0835
_reflns_number_observed          5608
_reflns_number_total             6303
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b100561h.txt
_cod_data_source_block           woph6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+4.6551P] 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^)+(0.0493P)^2^+4.6551P] 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      P-1
_cod_database_code               7114991