Structure and Transport Properties of a Novel, Heavily Fluorinated Carbohydrate Analogue
Hong Woo Kim; Paolo Rossi; Richard K. Shoemaker; Stephen G. DiMagno; Journal of the American Chemical Society 120 (1998) 9082–9083; doi:10.1021/ja9803714

data_4116826
_publ_section_title
;
 Structure and Transport Properties of a Novel, Heavily Fluorinated
 Carbohydrate Analogue
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9082
_journal_page_last               9083
_journal_paper_doi               10.1021/ja9803714
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C20 H14 F6 O5'
_chemical_formula_weight         448.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.625(3)
_cell_length_b                   20.648(4)
_cell_length_c                   13.939(3)
_cell_measurement_temperature    200(2)
_cell_volume                     3918.2(14)
_computing_cell_refinement       'MARXDS (Kabsch, 1988)'
_computing_data_collection       MARDC
_computing_data_reduction        'MARXDS (Kabsch, 1988)'
_computing_molecular_graphics    'Insight II'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.415
_diffrn_measured_fraction_theta_max 0.415
_diffrn_measurement_device_type  'imaging plate area detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56080
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7649
_diffrn_reflns_theta_full        19.55
_diffrn_reflns_theta_max         19.55
_diffrn_reflns_theta_min         4.40
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          1.2
_exptl_crystal_size_min          0.7
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.061(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0961P)^2^+2.1719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                2561
_reflns_number_total             2989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9803714.cif
_cod_data_source_block           hwk2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0961P)^2^+2.1719P] 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^)+(0.0961P)^2^+2.1719P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4116826