<i>N</i>,<i>N</i>-Bis(<i>p</i>-nitrophenylsulfonyl)cyclohexylamine
Brunzelle, Joseph S.; Curtis-Palmer, Veronica A.; Pavkovic, Stephen F.; Acta Crystallographica Section C 55 (1999) 624–626; doi:10.1107/S0108270198017612

data_2008337
_publ_section_title
;
 <i>N</i>,<i>N</i>-Bis(<i>p</i>-nitrophenylsulfonyl)cyclohexylamine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              624
_journal_page_last               626
_journal_paper_doi               10.1107/S0108270198017612
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C18 H19 N3 O8 S2'
_chemical_formula_structural     'C18 H19 N3 O8 S2'
_chemical_formula_sum            'C18 H19 N3 O8 S2'
_chemical_formula_weight         469.48
_chemical_melting_point          .0000466
_chemical_name_systematic
;
  N,N-Bis(p-nitrophenylsulfonyl)cyclohexylamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.663(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.640(4)
_cell_length_b                   22.765(6)
_cell_length_c                   5.6810(10)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2020.5(8)
_computing_molecular_graphics    'ORTEPIII (Burnett and Johnson, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Picker FACS-I diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10425
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Pavkovic et al., 1978)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      1.54(2)
_exptl_crystal_density_method    'flotation in mixed organic liquids'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.263
_refine_ls_extinction_coef       0.0172(13)
_refine_ls_extinction_method     'SHELXL93 Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_obs          0.0390
_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^)+(0.0417P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1043
_refine_ls_wR_factor_obs         0.0969
_reflns_number_observed          3238
_reflns_number_total             4653
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            da1049.cif
_cod_data_source_block           VC6
_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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0417P)^2^] 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^)+(0.0417P)^2^]
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/a'
_cod_database_code               2008337