Hydrogen-bonded adducts of triphenylsilanol with diamines: a finite ten-molecule aggregate, and chain, sheet and framework structures built from O—H···O, O—H···N and C—H···π(arene) hydrogen bonds
Turkington, David E.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher; Acta Crystallographica Section B 60 (2004) 238–248; doi:10.1107/S0108768104002344

data_2102493
_publ_section_title
;
 Hydrogen-bonded adducts of triphenylsilanol with diamines: a finite
 ten-molecule aggregate, and chain, sheet and framework structures
 built from O---H&#x00B7;&#x00B7;&#x00B7;O,
 O---H&#x00B7;&#x00B7;&#x00B7;N and
 C---H&#x00B7;&#x00B7;&#x00B7;\p(arene) hydrogen bonds
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              238
_journal_page_last               248
_journal_paper_doi               10.1107/S0108768104002344
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C6 H12 N2, 4(C18 H16 O Si)'
_chemical_formula_sum            'C78 H76 N2 O4 Si4'
_chemical_formula_weight         1217.77
_chemical_name_systematic
;
Triphenylsilanol--1,4-diazabicyclo[2.2.2]octane (4/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.713(2)
_cell_angle_beta                 85.727(2)
_cell_angle_gamma                81.563(2)
_cell_formula_units_Z            4
_cell_length_a                   15.2124(5)
_cell_length_b                   18.9580(4)
_cell_length_c                   23.3561(7)
_cell_measurement_reflns_used    30027
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.58
_cell_volume                     6637.0(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SHELXS-97 (Sheldrick, 1997) and WINGX (Farrugia, 1999)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
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_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.142
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_exptl_absorpt_correction_T_min  0.9722
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_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1027P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             30027
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na5012.cif
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_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 
;
_cod_database_code               2102493