Non-classical hydrogen bonding involving bound diazides in an inositol derivative
Gainsford, Graeme J.; Lensink, Cornelis; Falshaw, Andrew; Mee, Simon P.H.; Acta Crystallographica Section E 62 (2006) o303–o305; doi:10.1107/S1600536805041486

data_2207916
_publ_section_title
;
 Non-classical hydrogen bonding involving bound diazides in an inositol
 derivative
;
_journal_coeditor_code           TK6297
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o303
_journal_page_last               o305
_journal_paper_doi               10.1107/S1600536805041486
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C34 H34 N6 O4 , 0.6C4 H10 O1'
_chemical_formula_moiety         'C34 H34 N6 O4 , C5.412'
_chemical_formula_sum            'C39.412 H34 N6 O4'
_chemical_formula_weight         655.53
_chemical_name_systematic
;
1D-1,2-diazido-1,2-dideoxy-3,4,5,6-tetra-O-benzyl-myo-inositol
diethyl ether 0.6-solvate
;
_space_group_IT_number           19
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.006(3)
_cell_length_b                   15.324(6)
_cell_length_c                   25.424(11)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      2.6
_cell_volume                     3509(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
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_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      88(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_max         26.4
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_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.081
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0367P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207916
_cod_database_fobs_code          2207916