Adducts of 1,1,1-tris(4-hydroxyphenyl)ethane with 1,2-bis(4-pyridyl)ethane and 1,2-bis(4-pyridyl)ethene: continuously interwoven structures in three dimensions
Zakaria, Choudhury M; Ferguson, George; Lough, Alan J.; Glidewell, Christopher; Acta Crystallographica Section C 58 (2002) o1–o5; doi:10.1107/S0108270101017139

data_2012457
_publ_section_title
;
 Adducts of 1,1,1-tris(4-hydroxyphenyl)ethane with
 1,2-bis(4-pyridyl)ethane and 1,2-bis(4-pyridyl)ethene: continuously
 interwoven structures in three dimensions
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o1
_journal_page_last               o5
_journal_paper_doi               10.1107/S0108270101017139
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C12 H10 N2, C20 H18 O3, C H4 O'
_chemical_formula_moiety         'C12 H10 N2, C20 H18 O3, C H4 O'
_chemical_formula_sum            'C33 H32 N2 O4'
_chemical_formula_weight         520.61
_chemical_name_systematic
;1,2-Bis(4'-pyridyl)ethene--1,1,1-tris(4-hydroxyphenyl)ethane--methanol
 (1/1/1)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8264(9)
_cell_length_b                   14.2158(9)
_cell_length_c                   16.8109(12)
_cell_measurement_reflns_used    2663
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.55
_cell_volume                     2826.3(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and  PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .082
_diffrn_reflns_av_sigmaI/netI    .0818
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11922
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .080
_exptl_absorpt_correction_T_max  .9872
_exptl_absorpt_correction_T_min  .9763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .16
_refine_diff_density_max         .215
_refine_diff_density_min         -.189
_refine_ls_extinction_coef       .0144(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          .1006
_refine_ls_R_factor_gt           .0566
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0458P)^2^+1.5250P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1226
_refine_ls_wR_factor_ref         .1486
_reflns_number_gt                1859
_reflns_number_total             2795
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1516.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2012457
_cod_database_fobs_code          2012457