Methyl 3-<i>O</i>-Benzoyl-4,6-<i>O</i>-benzylidene-2-<i>O</i>-trifluoromethylsulfonyl-α-<small>D</small>-mannopyranoside
Barnes, J. C.; Brimacombe, J. S.; Kabir, A. K. M. S.; Acta Crystallographica Section C 52 (1996) 416–418; doi:10.1107/S0108270195012339

data_2004518
_publ_section_title
;Methyl
 3-<i>O</i>-Benzoyl-4,6-<i>O</i>-benzylidene-2-<i>O</i>-trifluoromethylsulfonyl-\a-<small>D</small>-mannopyranoside
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              416
_journal_page_last               418
_journal_paper_doi               10.1107/S0108270195012339
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C22 H21 F3 O9 S'
_chemical_formula_weight         518.45
_chemical_melting_point          393.6(5)
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.85(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.71(4)
_cell_length_b                   5.754(7)
_cell_length_c                   11.22(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2335(6)
_computing_cell_refinement       'Enraf-Nonius FAST MADNESS system'
_computing_data_collection
'Enraf-Nonius FAST MADNESS system (Enraf-Nonius, 1990)'
_computing_data_reduction        'Enraf-Nonius FAST MADNESS system'
_computing_molecular_graphics
'PLATON92 (Spek, 1992a), PLUTON-92 (Spek, 1992b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4 FAST System'
_diffrn_measurement_method       'Area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.107
_diffrn_reflns_av_sigmaI/netI    0.3189
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5155
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        insignificant
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.610
_refine_ls_goodness_of_fit_obs   0.912
_refine_ls_hydrogen_treatment    'H atoms refined with a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3066
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.946
_refine_ls_restrained_S_obs      0.911
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.073
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0173P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.168
_refine_ls_wR_factor_obs         0.0875
_reflns_number_observed          1038
_reflns_number_total             3082
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1139.cif
_cod_data_source_block           kabir
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '120 - 121\%C' was changed to
'393.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0173P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0173P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2335.(6)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2004518