(1<i>S</i>,2<i>S</i>)-1-(2-Bromo-4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol
Chand, Satish; Willis, Anthony C.; Acta Crystallographica Section E 63 (2007) o4866–o4866; doi:10.1107/S1600536807058035

data_2216307
_publ_section_title
(1<i>S</i>,2<i>S</i>)-1-(2-Bromo-4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol
_journal_coeditor_code           BT2601
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4866
_journal_page_last               o4866
_journal_paper_doi               10.1107/S1600536807058035
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H15 Br O6'
_chemical_formula_moiety         'C11 H15 Br O6'
_chemical_formula_sum            'C11 H15 Br O6'
_chemical_formula_weight         323.14
_chemical_name_systematic
;
(1<i>S</i>,2<i>S</i>)-1-(2-Bromo-4-hydroxy-3,5-dimethoxyphenyl)propane-
1,2,3-triol
;
_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
_audit_creation_method           CRYSTALS_ver_12.18
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.64890(10)
_cell_length_b                   11.2217(2)
_cell_length_c                   17.0148(4)
_cell_measurement_reflns_used    17028
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1269.51(4)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson, 1976) in teXsan (Molecular Structure Corporation,
1992--1997)
;
_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      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23346
_diffrn_reflns_theta_full        27.473
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.005
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.255
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing 1995, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.85
_refine_ls_abs_structure_details 'Flack (1983), 1219 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.016(7)
_refine_ls_extinction_coef       89(2)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0198
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2906
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.015564
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial,
(Carruthers & Watkin, 1979, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 13.6 13.2 3.26
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0319
_refine_ls_wR_factor_gt          0.0296
_refine_ls_wR_factor_ref         0.0319
_reflns_number_gt                2498
_reflns_number_total             2906
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            bt2601.cif
_cod_data_source_block           I
_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               2216307
_cod_database_fobs_code          2216307