Chiral <i>versus</i> racemic building blocks in supramolecular chemistry: tartrate salts of organic diamines
Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher; Acta Crystallographica Section B 58 (2002) 272–288; doi:10.1107/S0108768101019632

data_2103270
_publ_section_title
;
 Chiral <i>versus</i> racemic building blocks in supramolecular
 chemistry: tartrate salts of organic diamines
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               288
_journal_paper_doi               10.1107/S0108768101019632
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         '(C6 H13 N2), 2(C4 H5.5 O6)'
_chemical_formula_sum            'C14 H24 N2 O12'
_chemical_formula_weight         412.35
_chemical_name_systematic
;
1,4-Diazabicyclo[2.2.2]octane--racemic tartaric acid (1/2)
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_alpha                90.00
_cell_angle_beta                 94.4050(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   15.9935(3)
_cell_length_c                   7.51490(10)
_cell_measurement_reflns_used    2029
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.00
_cell_volume                     877.67(2)
_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, 2001)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997b) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
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_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.138
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.3876P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     >2\s(I)
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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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2103270
_cod_database_fobs_code          2103270