Tenfold Interpenetration of Giant Hexagonal <i>R</i>^12^~12~(126) Nets in the Hydrogen-Bonded Structure of 1,1,1-Tris(4-hydroxyphenyl)ethane–4,4'-Bipyridyl (2/3)
Bényei, Attila C.; Coupar, Pamela I.; Ferguson, George; Glidewell, Christopher; Lough, Alan J.; Meehan, Paul R.; Acta Crystallographica Section C 54 (1998) 1515–1519; doi:10.1107/S0108270198004624

data_2007764
_publ_section_title
;
 Tenfold Interpenetration of Giant Hexagonal <i>R</i>^12^~12~(126) Nets
 in the Hydrogen-Bonded Structure of
 1,1,1-Tris(4-hydroxyphenyl)ethane--4,4'-Bipyridyl (2/3)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1515
_journal_page_last               1519
_journal_paper_doi               10.1107/S0108270198004624
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '2C20 H18 O3, 3C10 H8 N2'
_chemical_formula_sum            'C70 H60 N6 O6'
_chemical_formula_weight         1081.28
_chemical_name_systematic
;
1,1,1-Tris(4-hydroxyphenyl)ethane-4,4'-bipyridyl (2/3)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.7660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.1351(9)
_cell_length_b                   10.4189(2)
_cell_length_c                   20.0512(6)
_cell_measurement_reflns_used    23347
_cell_measurement_temperature    130.0(10)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.82
_cell_volume                     5434.5(3)
_computing_cell_refinement       'DENZO (Nonius, 1997b)'
_computing_data_collection       'KappaCCD (Nonius, 1997a)'
_computing_data_reduction        DENZO
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976), PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PRPCIF97 (Ferguson, 1997)'
_computing_structure_refinement
'NRCVAX96 (Gbe et al., 1989) and SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      130.0(10)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  '0.068 (all reflections)'
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23347
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.290
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_method     SHELXL97_(Sheldrick,_1997b)
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    H_atom_treatment:_mixed_(see_text)
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0686P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                3879
_reflns_number_total             5498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1190.cif
_cod_data_source_block           sk1190
_cod_depositor_comments
;
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^)+(0.0686P)^2^] 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^)+(0.0686P)^2^]
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      'C 2/c'
_cod_database_code               2007764