<i>cis</i>- and <i>trans</i>-4-<i>tert</i>-Butylcyclohexyl <i>p</i>-Nitrobenzenesulfonate at 130K
White, J. M.; Giordano, J.; Green, A. J.; Acta Crystallographica Section C 52 (1996) 3204–3207; doi:10.1107/S0108270196009912

data_2005833
_publ_section_title
;
 <i>cis</i>- and <i>trans</i>-4-<i>tert</i>-Butylcyclohexyl
 <i>p</i>-Nitrobenzenesulfonate at 130K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3204
_journal_page_last               3207
_journal_paper_doi               10.1107/S0108270196009912
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H23 N O5 S'
_chemical_formula_weight         341.43
_chemical_melting_point          109.5(5)
_chemical_name_systematic
;
 (2) cis-4-tert-butylcyclohexyl p-nitrobenzenesulfonate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 96.72(3)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            2
_cell_length_a                   6.612(2)
_cell_length_b                   9.333(2)
_cell_length_c                   13.819(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    130.0(1)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      20
_cell_volume                     846.9(4)
_diffrn_ambient_temperature      130.00(10)
_diffrn_measurement_device       'Enraf-Nonius CAD4-Machs diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'CuK\a (nickel filtered)'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3814
_diffrn_reflns_theta_max         74.82
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   'Gaussian (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.644
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0017(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.837
_refine_ls_goodness_of_fit_obs   0.833
_refine_ls_hydrogen_treatment
'H-atom coordinates and isotropic displacement parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.223
_refine_ls_restrained_S_obs      0.833
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_obs          0.0408
_refine_ls_shift/esd_max         0.157
_refine_ls_shift/esd_mean        0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1293P)^2^+0.1708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1755
_refine_ls_wR_factor_obs         0.1175
_reflns_number_observed          3314
_reflns_number_total             3409
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1099.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '109-110' was changed to '109.5(5)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

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^)+(0.1293P)^2^+0.1708P] 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^)+(0.1293P)^2^+0.1708P] 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        846.8(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005833