2,6-Dideoxy-2,6-imino-<small>L</small>-<i>glycero</i>-<small>D</small>-<i>ido</i>-heptitol
Jenkinson, Sarah F.; Booth, K. Victoria; Newberry, Scott; Fleet, George W. J.; Izumori, Ken; Morimoto, Kenji; Nash, Robert J.; Jones, Laurence; Watkin, David J.; Thompson, Amber L.; Acta Crystallographica Section E 65 (2009) o1755–o1756; doi:10.1107/S1600536809025045

data_2222794
_publ_section_title
2,6-Dideoxy-2,6-imino-<small>L</small>-<i>glycero</i>-<small>D</small>-<i>ido</i>-heptitol
_journal_coeditor_code           LH2854
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1755
_journal_page_last               o1756
_journal_paper_doi               10.1107/S1600536809025045
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C7 H15 N1 O5'
_chemical_formula_moiety         'C7 H15 N1 O5'
_chemical_formula_sum            'C7 H15 N O5'
_chemical_formula_weight         193.20
_chemical_melting_point_gt       442
_chemical_melting_point_lt       445
_chemical_name_systematic
;
2,6-Dideoxy-2,6-imino-L-<i>glycero</i>-D-<i>ido</i>-heptitol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 91.8668(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2907(3)
_cell_length_b                   7.6035(3)
_cell_length_c                   11.0057(3)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     860.69(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7892
_diffrn_reflns_theta_full        25.813
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         5.179
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000337
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(F^2^) + (0.04P)^2^ + 0.51P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0968
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                1609
_reflns_number_total             1944
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2854.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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/c'
_cod_original_formula_sum        'C7 H15 N1 O5'
_cod_database_code               2222794
_cod_database_fobs_code          2222794