4-Azidobenzenesulfonyl Chloride
Ziemer, Burkhard; Sauer, Erika; Acta Crystallographica Section C 54 (1998) IUC9700034–; doi:10.1107/S0108270198099879

data_2006952
_publ_contact_author
;
        Burkhard Ziemer
        Institut f\"ur Chemie
        Humboldt-Universit\"at zu Berlin
        Hessische Str. 1-2
        10115 Berlin
        Bundesrepublik Deutschland
;
_publ_section_title
;
 4-Azidobenzenesulfonyl Chloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700034
_journal_paper_doi               10.1107/S0108270198099879
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C6 H4 Cl N3 O2 S'
_chemical_formula_sum            'C6 H4 Cl N3 O2 S'
_chemical_formula_weight         217.63
_chemical_melting_point          333.0(10)
_chemical_name_systematic
;
 4-Azidobenzenesulfonyl chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.57(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1249(15)
_cell_length_b                   10.900(2)
_cell_length_c                   10.132(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.2
_cell_volume                     855.4(3)
_computing_cell_refinement       'IPDS-2.75 (Stoe, 1997)'
_computing_data_collection       'IPDS-2.75 (Stoe, 1997)'
_computing_data_reduction        'IPDS-2.75 (Stoe, 1997)'
_computing_molecular_graphics    'XSTEP-2.04 (Stoe, (1996)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measurement_device       'STOE Ipds diffractometer'
_diffrn_measurement_method       \f-rotation,\f-total=220\%,\f-incr.=1.4\%
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71071
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7124
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube-like
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.142
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.597
_refine_ls_restrained_S_obs      1.142
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_obs          .0319
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.1292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1352
_refine_ls_wR_factor_obs         .0918
_reflns_number_observed          1352
_reflns_number_total             1484
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qa0025.cif
_cod_data_source_block           sauer16
_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^)+(0.0305P)^2^+0.1292P] 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^)+(0.0305P)^2^+0.1292P] 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        855.5(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006952
_cod_database_fobs_code          2006952