#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/92/1519240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1519240
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Mayer, Thomas A.'
'Threlfall, Terry L.'
_publ_section_title
;
 4-Amino-benzenesulfonamide 1-Morpholin-4-yl-ethanone solvate
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              192
_journal_year                    2000
_chemical_formula_sum            'C12 H19 N3 O4 S'
_chemical_formula_weight         301.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.218(2)
_cell_length_b                   8.8345(18)
_cell_length_c                   16.655(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.94
_cell_volume                     1484.6(5)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12673
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+0.4662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                2760
_reflns_number_total             3385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-192.cif
_cod_data_source_block           00tam042
_cod_depositor_comments
;
Citation :
Coles, Simon J. and Hursthouse, Michael B. and Mayer, Thomas A. and 
Threlfall, Terry L (2000) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/192)

More at:
http://ecrystals.chem.soton.ac.uk/192/
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1519240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N21 N 0.53499(14) 0.55624(18) 0.13783(9) 0.0405(4) Uani 1 1 d . . .
C25 C 0.58160(16) 0.6873(2) 0.11373(10) 0.0365(4) Uani 1 1 d . . .
C26 C 0.4921(2) 0.8223(3) 0.10492(17) 0.0531(5) Uani 1 1 d . . .
H15 H 0.1427(17) 0.939(2) 0.1895(11) 0.031(4) Uiso 1 1 d . . .
H16 H 0.1996(19) 1.083(2) 0.0837(11) 0.040(5) Uiso 1 1 d . . .
H13 H 0.051(2) 0.584(2) 0.0390(12) 0.045(5) Uiso 1 1 d . . .
H17 H -0.151(2) 0.706(2) 0.1966(13) 0.045(6) Uiso 1 1 d . . .
H12 H 0.111(2) 0.729(3) -0.0686(13) 0.049(6) Uiso 1 1 d . . .
H22A H 0.701(2) 0.438(3) 0.1259(14) 0.061(6) Uiso 1 1 d . . .
H23B H 0.351(2) 0.618(3) 0.1439(14) 0.056(6) Uiso 1 1 d . . .
H18 H -0.067(2) 0.794(3) 0.2557(13) 0.049(6) Uiso 1 1 d . . .
H11 H 0.185(2) 0.961(2) -0.1138(14) 0.047(6) Uiso 1 1 d . . .
H21A H 0.605(2) 0.194(3) 0.1444(13) 0.054(6) Uiso 1 1 d . . .
H21B H 0.520(3) 0.293(3) 0.0631(18) 0.080(8) Uiso 1 1 d . . .
H26A H 0.415(3) 0.807(3) 0.0705(17) 0.076(8) Uiso 1 1 d . . .
H22B H 0.650(3) 0.417(3) 0.2152(19) 0.091(9) Uiso 1 1 d . . .
H24A H 0.324(4) 0.400(4) 0.072(2) 0.122(13) Uiso 1 1 d . . .
H24B H 0.272(3) 0.373(3) 0.1597(16) 0.073(8) Uiso 1 1 d . . .
H26C H 0.468(3) 0.853(3) 0.1542(19) 0.084(9) Uiso 1 1 d . . .
H26B H 0.532(2) 0.903(3) 0.0832(14) 0.054(6) Uiso 1 1 d . . .
H23A H 0.429(3) 0.542(3) 0.2287(17) 0.074(8) Uiso 1 1 d . . .
H10 H 0.224(2) 1.100(3) -0.0616(13) 0.054(6) Uiso 1 1 d . . .
S11 S 0.04922(4) 0.64154(4) 0.20461(2) 0.02931(15) Uani 1 1 d . . .
O12 O 0.15343(12) 0.65829(14) 0.27275(7) 0.0389(3) Uani 1 1 d . . .
O11 O 0.01755(13) 0.49118(13) 0.17447(8) 0.0414(3) Uani 1 1 d . . .
C14 C 0.09066(15) 0.74897(17) 0.12432(9) 0.0271(3) Uani 1 1 d . . .
C15 C 0.13412(15) 0.89702(18) 0.13762(9) 0.0271(3) Uani 1 1 d . . .
N12 N -0.08246(15) 0.70826(18) 0.23301(10) 0.0342(3) Uani 1 1 d . . .
N11 N 0.20081(15) 0.9986(2) -0.06505(9) 0.0386(4) Uani 1 1 d . . .
C16 C 0.16914(15) 0.98055(18) 0.07482(9) 0.0285(3) Uani 1 1 d . . .
C11 C 0.16082(15) 0.91857(18) -0.00353(9) 0.0285(3) Uani 1 1 d . . .
C12 C 0.11418(18) 0.7704(2) -0.01605(10) 0.0366(4) Uani 1 1 d . . .
C13 C 0.07985(18) 0.6868(2) 0.04707(10) 0.0363(4) Uani 1 1 d . . .
O22 O 0.69676(12) 0.69809(16) 0.09976(9) 0.0454(3) Uani 1 1 d . . .
C22 C 0.62187(19) 0.4248(2) 0.15439(15) 0.0495(5) Uani 1 1 d . . .
O21 O 0.43201(15) 0.26643(19) 0.16061(12) 0.0698(5) Uani 1 1 d . . .
C23 C 0.4081(2) 0.5380(3) 0.16694(18) 0.0574(6) Uani 1 1 d . . .
C21 C 0.5487(2) 0.2836(3) 0.12541(17) 0.0574(6) Uani 1 1 d . . .
C24 C 0.3461(2) 0.3907(3) 0.1361(2) 0.0729(8) Uani 1 1 d . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C25 N21 C22 120.67(15) . .
C25 N21 C23 124.80(17) . .
C22 N21 C23 113.19(18) . .
O22 C25 N21 121.13(16) . .
O22 C25 C26 120.29(19) . .
N21 C25 C26 118.58(17) . .
O12 S11 O11 117.95(8) . .
O12 S11 N12 106.28(8) . .
O11 S11 N12 106.78(8) . .
O12 S11 C14 108.06(7) . .
O11 S11 C14 107.65(8) . .
N12 S11 C14 109.99(8) . .
C13 C14 C15 119.85(15) . .
C13 C14 S11 120.12(13) . .
C15 C14 S11 120.03(12) . .
C16 C15 C14 120.02(14) . .
C15 C16 C11 120.88(15) . .
N11 C11 C12 120.71(15) . .
N11 C11 C16 121.05(15) . .
C12 C11 C16 118.21(15) . .
C13 C12 C11 120.76(15) . .
C12 C13 C14 120.25(16) . .
N21 C22 C21 110.14(17) . .
C21 O21 C24 108.6(2) . .
N21 C23 C24 109.24(19) . .
O21 C21 C22 111.50(19) . .
O21 C24 C23 111.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N21 C25 1.337(2) .
N21 C22 1.461(2) .
N21 C23 1.463(2) .
C25 O22 1.239(2) .
C25 C26 1.497(3) .
S11 O12 1.4360(13) .
S11 O11 1.4387(13) .
S11 N12 1.6072(16) .
S11 C14 1.7457(16) .
C14 C13 1.387(2) .
C14 C15 1.388(2) .
C15 C16 1.373(2) .
N11 C11 1.360(2) .
C16 C11 1.405(2) .
C11 C12 1.397(2) .
C12 C13 1.375(3) .
C22 C21 1.494(3) .
O21 C21 1.418(3) .
O21 C24 1.425(3) .
C23 C24 1.503(3) .
