<i>trans</i>-4-<i>tert</i>-Butylcyclohexyl 2,4-Dinitrobenzenesulfenate
White, J. M.; Giordano, J.; Green, A. J.; Acta Crystallographica Section C 52 (1996) 2783–2785; doi:10.1107/S0108270196008347

data_2005694
_publ_section_title
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 <i>trans</i>-4-<i>tert</i>-Butylcyclohexyl 2,4-Dinitrobenzenesulfenate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2783
_journal_page_last               2785
_journal_paper_doi               10.1107/S0108270196008347
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H22 N2 O5 S'
_chemical_formula_weight         354.43
_chemical_melting_point          .147E-144
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            8
_cell_length_a                   13.841(2)
_cell_length_b                   9.308(3)
_cell_length_c                   26.308(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     3389.3(14)
_computing_molecular_graphics    'OrtepII (Johnson 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200.00(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4S diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'CuK\a (Ni-filtered)'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            3480
_diffrn_reflns_theta_max         74.86
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_T_max  .90
_exptl_absorpt_correction_T_min  .68
_exptl_absorpt_correction_type   'Shelx76 (Sheldrick, 1976) Gaussian'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.269
_refine_ls_extinction_coef       0.00081(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0514P)^2^+1.3682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1001
_refine_ls_wR_factor_obs         0.0898
_reflns_number_observed          2738
_reflns_number_total             3480
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1098.cif
_cod_data_source_block           ebdnslt
_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^)+(0.0514P)^2^+1.3682P] 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^)+(0.0514P)^2^+1.3682P] 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               2005694