The concomitant crystallization of two polymorphs of 1-deoxy-α-<small>D</small>-tagatose
Jones, Nigel A.; Jenkinson, Sarah F.; Soengas, Raquel; Izumori, Ken; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica Section C 63 (2007) o7–o10; doi:10.1107/S0108270106048591

data_2015758
_publ_section_title
;
 The concomitant crystallization of two polymorphs of
 1-deoxy-\a-<small>D</small>-tagatose
;
_journal_coeditor_code           SK3070
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o7
_journal_page_last               o10
_journal_paper_doi               10.1107/S0108270106048591
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H12 O5'
_chemical_formula_moiety         'C6 H12 O5'
_chemical_formula_sum            'C6 H12 O5'
_chemical_formula_weight         164.16
_chemical_melting_point          417
_chemical_name_systematic
;
1-deoxy-\a-D-tagatopyranose
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0177(2)
_cell_length_b                   6.4672(2)
_cell_length_c                   18.0218(7)
_cell_measurement_reflns_used    826
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     701.37(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3322
_diffrn_reflns_theta_full        26.646
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         5.151
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         949
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.000232
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F^2^) + (0.02P)^2^ + 0.2P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0661
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                883
_reflns_number_total             949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3070.cif
_cod_data_source_block           II
_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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015758
_cod_database_fobs_code          2015758