#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/81/2008105.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008105
loop_
_publ_author_name
'Ziemer, Burkhard'
'Sauer, Erika'
_publ_section_title
;
 m-Azidobenzenesulfonyl chloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800074
_journal_paper_doi               10.1107/S0108270199099953
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C6 H4 Cl N3 O2 S'
_chemical_formula_sum            'C6 H4 Cl N3 O2 S'
_chemical_formula_weight         217.63
_chemical_melting_point          310(2)
_chemical_name_systematic
;
 m-Azidobenzensulfonyl 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                 92.72(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0459(14)
_cell_length_b                   9.3399(14)
_cell_length_c                   12.913(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.7
_cell_volume                     848.8(3)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe, 1997)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'XSTEP (Stoe, 1997)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       'φ-rotation,φ-incr.=1.5°,147 exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5631
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_obs          0.032
_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/[σ²(Fo²)+(0.0568P)²+0.0955P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.094
_refine_ls_wR_factor_obs         0.086
_reflns_number_observed          1450
_reflns_number_total             1649
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qa0068.cif
_cod_data_source_block           qa0068
_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^)+(0.0568P)^2^+0.0955P] 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^)+(0.0568P)^2^+0.0955P] 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/n'
_cod_database_code               2008105
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0238(7) 0.0261(9) 0.0214(8) -0.0009(6) 0.0006(6) 0.0007(6)
C2 0.0233(7) 0.0204(8) 0.0219(7) 0.0010(6) 0.0011(6) -0.0010(6)
C3 0.0206(7) 0.0248(9) 0.0220(8) -0.0014(6) -0.0012(6) -0.0013(6)
C4 0.0214(7) 0.0318(10) 0.0293(8) 0.0022(6) 0.0030(6) -0.0059(7)
C5 0.0313(8) 0.0235(9) 0.0410(9) 0.0054(7) 0.0002(7) -0.0081(7)
C6 0.0328(8) 0.0195(9) 0.0370(9) -0.0008(6) 0.0005(7) 0.0042(7)
Cl1 0.0293(2) 0.0379(3) 0.0379(3) 0.0004(2) 0.0065(2) -0.0007(2)
N1 0.0348(7) 0.0272(8) 0.0299(7) -0.0007(6) 0.0131(6) -0.0001(6)
N2 0.0350(7) 0.0319(9) 0.0242(7) -0.0035(6) 0.0103(6) 0.0048(6)
N3 0.0621(11) 0.0271(10) 0.0450(10) 0.0021(8) 0.0204(8) 0.0052(7)
O1 0.0559(8) 0.0400(8) 0.0320(7) -0.0145(6) 0.0183(6) -0.0134(6)
O2 0.0527(8) 0.0484(9) 0.0380(7) 0.0033(6) 0.0091(6) 0.0227(6)
S1 0.0350(3) 0.0269(3) 0.0215(2) -0.0028(2) 0.0063(2) 0.00363(15)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 -0.0155(2) 0.0679(2) 0.79274(12) 0.0238(3) Uani d . 1 . C
C2 -0.0742(2) -0.0570(2) 0.83991(12) 0.0219(3) Uani d . 1 . C
H2 -0.030(3) -0.147(2) 0.8211(15) 0.032(5) Uiso d . 1 . H
C3 -0.1973(2) -0.0435(2) 0.92048(12) 0.0225(3) Uani d . 1 . C
C4 -0.2588(2) 0.0908(2) 0.95091(13) 0.0274(4) Uani d . 1 . C
H4 -0.340(3) 0.101(2) 1.0031(16) 0.026(4) Uiso d . 1 . H
C5 -0.1984(2) 0.2130(2) 0.90200(15) 0.0320(4) Uani d . 1 . C
H5 -0.240(3) 0.304(2) 0.9208(15) 0.029(5) Uiso d . 1 . H
C6 -0.0753(2) 0.2030(2) 0.82182(14) 0.0298(4) Uani d . 1 . C
H6 -0.034(3) 0.282(2) 0.7881(16) 0.035(5) Uiso d . 1 . H
Cl1 0.39819(6) 0.06282(5) 0.77347(3) 0.0349(2) Uani d . 1 . Cl
N1 -0.2686(2) -0.1615(2) 0.97633(11) 0.0303(3) Uani d . 1 . N
N2 -0.2145(2) -0.2826(2) 0.95041(11) 0.0301(3) Uani d . 1 . N
N3 -0.1781(3) -0.3982(2) 0.93505(13) 0.0442(4) Uani d . 1 . N
O1 0.1327(2) -0.08629(15) 0.64821(10) 0.0421(4) Uani d . 1 . O
O2 0.1356(2) 0.1783(2) 0.63038(11) 0.0461(4) Uani d . 1 . O
S1 0.14401(6) 0.05318(5) 0.69282(3) 0.0276(2) Uani d . 1 . S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C6 123.02(15)
C2 C1 S1 118.11(12)
C6 C1 S1 118.87(12)
C1 C2 C3 117.49(14)
C1 C2 H2 122.2(12)
C3 C2 H2 120.3(12)
C4 C3 C2 120.44(14)
C4 C3 N1 115.70(14)
C2 C3 N1 123.86(14)
C5 C4 C3 120.63(15)
C5 C4 H4 118.1(12)
C3 C4 H4 121.3(12)
C4 C5 C6 120.3(2)
C4 C5 H5 121.7(12)
C6 C5 H5 118.1(12)
C5 C6 C1 118.2(2)
C5 C6 H6 121.7(13)
C1 C6 H6 120.2(12)
N2 N1 C3 116.59(13)
N3 N2 N1 172.3(2)
O2 S1 O1 121.53(9)
O2 S1 C1 110.00(8)
O1 S1 C1 110.06(7)
O2 S1 Cl1 105.47(7)
O1 S1 Cl1 106.20(7)
C1 S1 Cl1 101.50(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.388(2) ?
C1 C6 . 1.388(2) ?
C1 S1 . 1.756(2) ?
C2 C3 . 1.391(2) ?
C2 H2 . 0.93(2) ?
C3 C4 . 1.390(2) ?
C3 N1 . 1.422(2) ?
C4 C5 . 1.381(3) ?
C4 H4 . 0.91(2) ?
C5 C6 . 1.385(3) ?
C5 H5 . 0.94(2) ?
C6 H6 . 0.91(2) ?
Cl1 S1 . 2.0306(8) ?
N1 N2 . 1.245(2) ?
N2 N3 . 1.129(2) ?
O1 S1 . 1.4250(13) ?
O2 S1 . 1.4192(14) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 C1 C2 C3 -0.6(2)
S1 C1 C2 C3 178.60(11)
C1 C2 C3 C4 0.5(2)
C1 C2 C3 N1 -179.70(14)
C2 C3 C4 C5 -0.2(2)
N1 C3 C4 C5 179.99(15)
C3 C4 C5 C6 -0.1(2)
C4 C5 C6 C1 0.0(3)
C2 C1 C6 C5 0.3(3)
S1 C1 C6 C5 -178.86(12)
C4 C3 N1 N2 -179.73(14)
C2 C3 N1 N2 0.5(2)
C3 N1 N2 N3 -178.1(14)
C2 C1 S1 O2 159.19(13)
C6 C1 S1 O2 -21.6(2)
C2 C1 S1 O1 22.7(2)
C6 C1 S1 O1 -158.09(14)
C2 C1 S1 Cl1 -89.48(12)
C6 C1 S1 Cl1 89.74(13)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21136628
