5-Deoxy-1,2-<i>O</i>-isopropylidene-5-<i>C</i>-triphenylstannyl-α-<small>L</small>-xylofuranose
Rufino, Helena; Wardell, James L.; Low, John N.; Falconer, Ruth; Ferguson, George; Acta Crystallographica Section C 54 (1998) 1792–1794; doi:10.1107/S0108270198009524

data_2008026
_publ_section_title
5-Deoxy-1,2-<i>O</i>-isopropylidene-5-<i>C</i>-triphenylstannyl-\a-<small>L</small>-xylofuranose
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1792
_journal_page_last               1794
_journal_paper_doi               10.1107/S0108270198009524
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Sn (C6 H5)3 (C8 H13 O4)]'
_chemical_formula_sum            'C26 H28 O4 Sn'
_chemical_formula_weight         523.17
_chemical_name_systematic
;
5-Deoxy-1,2-O-isopropylidene-5-C-triphenylstannyl-\a-L-xylofuranose.
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.679(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8086(9)
_cell_length_b                   6.6542(4)
_cell_length_c                   14.4143(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.76
_cell_measurement_theta_min      9.47
_cell_volume                     1217.53(14)
_computing_cell_refinement       'SET4 and CELDIM in CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976) and PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97  and PRPCIF97 (Ferguson, 1997)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5788
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        5.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSO in NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.189
_refine_ls_abs_structure_details 'Flack (1983), 2541 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.033(12)
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.022
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.0346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.040
_reflns_number_gt                5052
_reflns_number_total             5568
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1213.cif
_cod_data_source_block           9768
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.0346P] 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^)+(0.0253P)^2^+0.0346P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008026