B-IncStrDB

#\#CIF_1.0
################################################################################
#                                                                              #
#                 This CIF is a part of the B-IncStrDB                         #
#              (Bilbao Incommensurate Structures Database)                     #
#                  http://www.cryst.ehu.eus/bincstrdb/                         #
#                                                                              #
#   Please note that the structure of the CIF file may differ from the one     #
#   deposited, as it may have been modified to comply with the standard. The   #
#   file has been validated against official dictionaries as well as local     #
#   dictionaries including non-standard data names used by SHELXL (Sheldrick,  #
#   G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. #
#   and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352).                   #
#                                                                              #
#   For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es  #
#                                                                              #
################################################################################
data_Sulfone

loop_
  _publ_author_name
  'Zuniga, F.J.'
  'Perez-Mato, J.M.'
  'Breczewski, T.'

_publ_section_title               
;Structure of the incommensurate phase of 4,4'-Dichlorobiphenyl sulfone
at 90K
;

_journal_name_full                'Acta Cryst. B'
_journal_volume                   49
_journal_year                     1993
_journal_page_first               1060
_journal_page_last                1068
_journal_paper_doi                https://doi.org/10.1107/S0108768193008195

_chemical_formula_structural      '(Cl C6 H4)2 S O2'
_chemical_formula_sum             'C6 H4 Cl O S'
_exptl_crystal_type_of_structure  mod
_diffrn_ambient_temperature       90
_diffrn_radiation_type            'Mo K\a'
_diffrn_source                    'X-ray tube'
_diffrn_reflns_satellite_order_max 2

_cell_modulation_dimension        1
_cell_length_a                    20.20(2)
_cell_length_b                    4.910(2)
_cell_length_c                    12.054(9)
_cell_angle_alpha                 90
_cell_angle_beta                  90.02(4)
_cell_angle_gamma                 90
_cell_volume                      1195(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     90
_space_group_crystal_system       monoclinic
_space_group_ssg_name_WJJ         'P:I 2/a:s -1'
loop_
  _space_group_symop_ssg_id
  _space_group_symop_ssg_operation_algebraic
  1  x1,x2,x3,x4
  2  -x1,1/2+x2,1/2-x3,1/2+x4
  3  -x1,-x2,-x3,-x4
  4  x1,1/2-x2,1/2+x3,1/2-x4
  5  1/2+x1,1/2+x2,1/2+x3,x4
  6  1/2-x1,x2,-x3,1/2+x4
  7  1/2-x1,1/2-x2,1/2-x3,-x4
  8  1/2+x1,-x2,x3,1/2-x4

loop_
  _atom_type_symbol
  S Cl O C H

loop_
  _atom_site_label
  _atom_site_site_symmetry_multiplicity
  _atom_site_occupancy
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
S   4  1        0.25   0.1380(1)           0  0.015(1)  Uani
Cl  8  1  0.03032(2)   0.9377(1)  0.15944(3)  0.028(1)  Uani
O   8  1  0.22528(4)  -0.0080(2)  -0.0951(1)  0.020(1)  Uani
C1  8  1  0.18652(4)   0.3583(2)   0.0448(1)  0.015(1)  Uani
C2  8  1   0.1345(1)   0.4210(2)  -0.0269(1)  0.019(1)  Uani
C3  8  1   0.0861(1)   0.6010(3)   0.0079(1)  0.021(1)  Uani
C4  8  1   0.0902(1)   0.7107(2)   0.1143(1)  0.020(1)  Uani
C5  8  1   0.1414(1)   0.6460(2)   0.1861(1)  0.020(1)  Uani
C6  8  1   0.1901(1)   0.4686(2)   0.1509(1)  0.018(1)  Uani
H2  8  1   0.1330(8)    0.338(4)   -0.099(1)  0.011(1)  Uiso
H3  8  1   0.0484(8)    0.651(3)   -0.036(1)  0.011(1)  Uiso
H5  8  1   0.1419(8)    0.711(4)    0.257(1)  0.011(1)  Uiso
H6  8  1   0.2273(8)    0.421(3)    0.201(1)  0.011(1)  Uiso

_refine_ls_mod_func_description    'Displacive modulation:Fourier series. Up to 2nd-order harmonics.'
_refine_ls_F_calc_details          'Gaussian integration'
loop_
  _cell_wave_vector_seq_id
  _cell_wave_vector_x
  _cell_wave_vector_y
  _cell_wave_vector_z
  1  0  0.780(2)  0

loop_
  _atom_site_Fourier_wave_vector_seq_id
  _atom_site_Fourier_wave_vector_x
  _atom_site_Fourier_wave_vector_y
  _atom_site_Fourier_wave_vector_z
  1  0  0.780  0
  2  0  1.560  0

loop_
  _atom_site_displace_Fourier_id
  _atom_site_displace_Fourier_atom_site_label
  _atom_site_displace_Fourier_axis
  _atom_site_displace_Fourier_wave_vector_seq_id
  Sx1  S   x  1 
  Sy2  S   y  2 
  Sz1  S   z  1 
  Clx1 Cl  x  1 
  Clx2 Cl  x  2 
  Cly1 Cl  y  1 
  Cly2 Cl  y  2 
  Clz1 Cl  z  1 
  Clz2 Cl  z  2 
  Ox1  O   x  1 
  Ox2  O   x  2 
  Oy1  O   y  1 
  Oy2  O   y  2 
  Oz1  O   z  1 
  Oz2  O   z  2 
  C1x1 C1  x  1 
  C1x2 C1  x  2 
  C1y1 C1  y  1 
  C1y2 C1  y  2 
  C1z1 C1  z  1 
  C1z2 C1  z  2 
  C2x1 C2  x  1 
  C2x2 C2  x  2 
  C2y1 C2  y  1 
  C2y2 C2  y  2 
  C2z1 C2  z  1 
  C2z2 C2  z  2 
  C3x1 C3  x  1 
  C3x2 C3  x  2 
  C3y1 C3  y  1 
  C3y2 C3  y  2 
  C3z1 C3  z  1 
  C3z2 C3  z  2 
  C4x1 C4  x  1 
  C4x2 C4  x  2 
  C4y1 C4  y  1 
  C4y2 C4  y  2 
  C4z1 C4  z  1 
  C4z2 C4  z  2 
  C5x1 C5  x  1 
  C5x2 C5  x  2 
  C5y1 C5  y  1 
  C5y2 C5  y  2 
  C5z1 C5  z  1 
  C5z2 C5  z  2 
  C6x1 C6  x  1 
  C6x2 C6  x  2 
  C6y1 C6  y  1 
  C6y2 C6  y  2 
  C6z1 C6  z  1 
  C6z2 C6  z  2 
  H2x1 H2  x  1 
  H2y1 H2  y  1 
  H2z1 H2  z  1 
  H3x1 H3  x  1 
  H3y1 H3  y  1 
  H3z1 H3  z  1 
  H5x1 H5  x  1 
  H5y1 H5  y  1 
  H5z1 H5  z  1 
  H6x1 H6  x  1 
  H6y1 H6  y  1 
  H6z1 H6  z  1

loop_
  _atom_site_displace_Fourier_param_id
  _atom_site_displace_Fourier_param_modulus
  _atom_site_displace_Fourier_param_phase
  _atom_site_displace_Fourier_param_cos
  _atom_site_displace_Fourier_param_sin
  Sx1  0.00453(2)    0.888(1)   0.00345(2)  0.00293(3)
  Sy2   0.0015(3)     0.23(3)   0.0002(3)  -0.0015(3) 
  Sz1  0.02053(4)   0.3190(3)  -0.00862(4) -0.01863(4)
  Clx1 0.01112(2)  -0.0583(3)   0.01038(2)  0.00398(2)
  Clx2  0.0036(4)     0.50(2)  -0.0036(4)  -0.0000(5) 
  Cly1  0.0582(1)  -0.1424(3)   0.0364(1)   0.0454(1) 
  Cly2   0.011(1)     0.44(2)  -0.010(1)   -0.004(1)  
  Clz1 0.01571(4)  -0.1787(4)   0.00680(4)  0.01416(4)
  Clz2  0.0029(7)     0.43(4)  -0.0026(7)  -0.0012(7) 
  Ox1   0.0065(1)    0.062(1)   0.00601(9) -0.00247(5)
  Ox2   0.0007(1)     0.46(2)  -0.0007(1)  -0.00017(9)
  Oy1   0.0145(2)    0.726(2)  -0.0022(2)   0.0143(2) 
  Oy2   0.0025(5)    0.496(3)  -0.0025(5)  -0.00006(5)
  Oz1   0.0220(1)   -0.580(1)  -0.0193(1)  -0.0106(1) 
  Oz2   0.0004(2)     0.01(8)   0.0004(2)  -0.0000(2) 
  C1x1  0.0042(1)    0.567(2)  -0.00383(9)  0.00172(6)
  C1x2  0.0003(1)     0.46(2)  -0.0003(1)  -0.00007(4)
  C1y1  0.0169(3)    0.355(3)  -0.0104(3)  -0.0134(3) 
  C1y2  0.0008(7)      0.8(1)   0.0003(2)   0.0008(7) 
  C1z1  0.0188(1)    0.170(1)   0.0091(1)  -0.0165(1) 
  C1z2  0.0008(2)     0.33(4)  -0.0004(2)  -0.0007(2) 
  C2x1  0.0030(1)    0.417(4)  -0.00260(9) -0.00149(8)
  C2x2  0.0006(2)     0.46(4)  -0.0006(2)  -0.0002(2) 
  C2y1  0.0370(3)    0.285(1)  -0.0081(2)  -0.0361(3) 
  C2y2  0.0039(6)     0.43(3)  -0.0035(6)  -0.0017(7) 
  C2z1  0.0163(1)    0.138(1)   0.0106(1)  -0.0124(1) 
  C2z2  0.0018(3)    -0.75(2)  -0.0000(2)  -0.0018(3) 
  C3x1  0.0057(1)    0.218(2)   0.00114(7) -0.0056(1) 
  C3x2  0.0010(2)     0.00(2)   0.0010(2)   0.0000(1) 
  C3y1  0.0498(3)    0.137(1)   0.0325(3)  -0.0378(3) 
  C3y2  0.0069(6)     0.06(2)   0.0064(6)  -0.0025(8) 
  C3z1  0.0152(1)    0.030(1)   0.0149(1)  -0.0029(1) 
  C3z2  0.0020(3)    -0.08(2)   0.0018(3)   0.0010(3) 
  C4x1  0.0078(1)    0.155(1)   0.00438(7) -0.00645(9)
  C4x2  0.0019(1)    -0.14(1)   0.0012(1)   0.0015(1) 
  C4y1  0.0415(3)    0.048(1)   0.0396(3)  -0.0123(3) 
  C4y2  0.0065(6)    -0.13(2)   0.0045(7)   0.0047(7) 
  C4z1  0.0166(1)   -0.048(1)   0.0159(1)   0.0049(1) 
  C4z2  0.0023(3)    -0.21(2)   0.0006(3)   0.0022(3) 
  C5x1  0.0080(1)    0.256(1)  -0.00030(5) -0.0080(1) 
  C5x2  0.0015(2)    -0.02(2)   0.0015(2)   0.0002(2) 
  C5y1  0.0210(3)    0.120(2)   0.0153(3)  -0.0144(3) 
  C5y2  0.0046(7)    -0.12(3)   0.0034(8)   0.0032(8) 
  C5z1  0.0187(1)   -0.021(1)   0.0185(1)   0.0025(1) 
  C5z2  0.0017(2)    -0.06(2)   0.0016(2)   0.0006(2) 
  C6x1  0.0066(1)    0.449(2)  -0.0063(1)  -0.00208(8)
  C6x2  0.0009(2)     0.15(3)   0.0005(2)  -0.0007(2) 
  C6y1  0.0097(3)    0.318(5)  -0.0040(3)  -0.0088(3) 
  C6y2  0.0009(7)      0.1(1)   0.0007(7)  -0.0005(6) 
  C6z1  0.0200(1)    0.091(1)   0.0168(1)  -0.0108(1) 
  C6z2  0.0010(2)     0.25(4)   0.0000(3)  -0.0010(2) 
  H2x1  0.0010(9)      0.5(1)  -0.0010(9)  -0.0000(6) 
  H2y1   0.042(4)     0.35(2)  -0.025(5)   -0.034(4)  
  H2z1   0.019(2)     0.20(1)   0.006(1)   -0.018(2)  
  H3x1  0.0071(9)     0.13(2)   0.0049(9)  -0.0052(9) 
  H3y1   0.077(5)     0.10(1)   0.062(5)   -0.045(5)  
  H3z1   0.017(2)    -0.01(2)   0.017(2)    0.001(2)  
  H5x1  0.0120(9)     0.22(1)   0.0023(8)  -0.0118(9) 
  H5y1   0.022(4)     0.15(3)   0.013(4)   -0.018(4)  
  H5z1   0.025(2)    -0.10(1)   0.020(2)    0.015(2)  
  H6x1  0.0091(9)     0.54(2)  -0.0088(9)   0.002(1)  
  H6y1   0.013(4)     0.63(5)  -0.009(4)    0.009(4)  
  H6z1   0.024(2)     0.13(1)   0.016(2)   -0.018(2)

_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_gt          0.061

loop_
  _reflns_class_code
  _reflns_class_description
  _reflns_class_number_gt
  _reflns_class_R_factor_gt
  _reflns_class_wR_factor_all
  Main 'Main reflections'     2192 0.039  0.064
  Sat1 '1st-order satellites' 2855 0.044  0.056
  Sat2 '2nd-order satellites'    3  0.19      ?

Download CIF