Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions
O'Leary, Brian; Spalding, Trevor R.; Ferguson, George; Glidewell, Christopher; Acta Crystallographica Section B 56 (2000) 273–286; doi:10.1107/S0108768199013051

data_2102020
_publ_section_title
;
 Oligosiloxanediols as building blocks for supramolecular chemistry:
 hydrogen-bonded adducts with amines form supramolecular structures in
 zero, one and two dimensions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              273
_journal_page_last               286
_journal_paper_doi               10.1107/S0108768199013051
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '2(C36 H32 O4 Si3), 3(C5 H5 N)'
_chemical_formula_sum            'C87 H79 N3 O8 Si6'
_chemical_formula_weight         1463.07
_chemical_name_systematic
;
1,1,3,3,5,5-Hexaphenyltrisiloxane-1,5-diol--pyridine (2/3)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_gamma                109.063(7)
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_cell_length_b                   12.8122(12)
_cell_length_c                   15.1733(13)
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_cell_measurement_theta_max      16.70
_cell_measurement_theta_min      9.65
_cell_volume                     1968.6(3)
_computing_cell_refinement
'SET4 & CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
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_computing_molecular_graphics
'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  .000
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_l_max       19
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_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  120
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_exptl_absorpt_coefficient_mu    .164
_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    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             770
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_exptl_crystal_size_mid          .34
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_refine_diff_density_max         .343
_refine_diff_density_min         -.286
_refine_ls_extinction_coef       .0040(7)
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          .0821
_refine_ls_R_factor_gt           .0434
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.1381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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