2,3,4,6-Tetra-<i>O</i>-benzoyl-4-nitrophenyl-1-thio-α-<small>D</small>-mannopyranoside‒dichloromethane‒diethyl ether mixed solvate (1/0.53/0.38)
Drouin, Ludovic; Cowley, Andrew R.; Fairbanks, Antony J.; Thompson, Amber L.; Acta Crystallographica Section E 64 (2008) o236–o236; doi:10.1107/S1600536807064951

data_2217199
_publ_section_title
;2,3,4,6-Tetra-<i>O</i>-benzoyl-4-nitrophenyl-1-thio-\a-<small>D</small>-mannopyranoside--dichloromethane--diethyl
 ether mixed solvate (1/0.53/0.38)
;
_journal_coeditor_code           LW2055
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o236
_journal_page_last               o236
_journal_paper_doi               10.1107/S1600536807064951
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'C40 H31 N O11 S, 0.534C H2 Cl2, 0.382C4 H10 O'
_chemical_formula_moiety
'C40 H31 N O11 S, 0.534(C H2 Cl2), 0.382(C4 H10 O)'
_chemical_formula_sum            'C41.03 H33.44 Cl0.53 N O11.19 S'
_chemical_formula_weight         770.56
_chemical_melting_point          392.5(5)
_chemical_name_systematic
;
2,3,4,6-Tetra-<i>O</i>-benzoyl-4-nitrophenyl-1-thio-\a-D-mannopyranoside--
dichloromethane--diethyl ether (1/0.53/0.38)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 105.8699(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7508(2)
_cell_length_b                   20.5564(3)
_cell_length_c                   16.4633(2)
_cell_measurement_reflns_used    35711
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3825.20(10)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT(Nonius, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.033
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35711
_diffrn_reflns_theta_full        27.476
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         5.209
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO/SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       block
_exptl_crystal_F_000             1604.9
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.92
_refine_ls_abs_structure_details 'Flack (1983), 6226 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0941
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         13111
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.021660
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, 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:
 1.64 0.395 1.16
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0625
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                13111
_reflns_number_total             15110
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lw2055.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '392-393' was changed to '392.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '392-393' was changed to '392.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        ' C41.03 H33.44 Cl0.53 N1 O11.19 S1 '
_cod_database_code               2217199
_cod_database_fobs_code          2217199