(<i>R</i>)-2-Hydroxy-3-iodo-2-methylpropyl 4-nitrobenzenesulfonate
Sun, G.; Fronczek, F. R.; Gandour, R. D.; Acta Crystallographica Section C 49 (1993) 1507–1509; doi:10.1107/S0108270193000344

data_2001459
_publ_section_title
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 (<i>R</i>)-2-Hydroxy-3-iodo-2-methylpropyl 4-nitrobenzenesulfonate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1507
_journal_page_last               1509
_journal_paper_doi               10.1107/S0108270193000344
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H12 I1 N1 O6 S1'
_chemical_formula_sum            'C10 H12 I N O6 S'
_chemical_formula_weight         401.2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'Cromer (1974) and Cromer & Waber (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.6958(4)
_cell_length_b                   9.4503(6)
_cell_length_c                   19.4832(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     1416.97(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2819
_diffrn_reflns_theta_max         32
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.4
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       'Elongated octahedron'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       1.3E-7(2)
_refine_ls_extinction_method     '(1+gI~c~)^-1^ to F~c~'
_refine_ls_goodness_of_fit_obs   2.139
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2304
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^[\s^2^I+(0.02F^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          2304
_reflns_number_total             2791
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1041.cif
_cod_data_source_block           st1041_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
4F^2^[\s^2^I+(0.02F^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^[\s^2^I+(0.02F^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1417.0(2)
_cod_original_formula_sum        'C10 H12 I1 N1 O6 S1'
_cod_database_code               2001459