#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005404.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_2005404
loop_
_publ_author_name
'Feigel, M.'
'Strassner, Th.'
'Manero, J.'
'Weckert, E.'
_publ_section_title
;
 4,4'-Bis(2,4,6-trimethylbenzenesulfonamido)diphenylmethane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2303
_journal_page_last               2305
_journal_paper_doi               10.1107/S0108270196002016
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C31 H32 N2 O4 S2'
_chemical_formula_weight         560.73
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 112.447(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.330(1)
_cell_length_b                   5.4002(1)
_cell_length_c                   26.232(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      33
_cell_measurement_theta_min      15
_cell_volume                     2792.6(3)
_diffrn_measurement_device       'Huber four-cirlce'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5405
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11813
_diffrn_reflns_theta_max         52
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       203(10)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.66
_refine_ls_number_parameters     353
_refine_ls_number_reflns         1658
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ(|F|)²+0.0002|F|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1658
_reflns_number_total             3140
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1212.cif
_cod_data_source_block           na1212a
_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 ' 1/[\s(|F|)^2^+0.0002|F|^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s(|F|)^2^+0.0002|F|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2792
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005404
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .3152(1) .1531(5) .8223(1) .0389
S(2) .6801(2) -.0829(6) .5784(1) .0510
N(1) .3490(4) -.033(1) .7901(3) .0392
N(2) .6381(3) .122(1) .6013(3) .0380
O(1) .3465(3) .393(1) .8278(2) .0436
O(2) .2432(3) .135(1) .7918(2) .0437
O(3) .6545(3) -.326(1) .5831(2) .0573
O(4) .7524(3) -.053(1) .6060(2) .0613
C(1) .3830(4) -.302(2) 1.0501(3) .0563
C(2) .3657(5) -.186(2) .9944(4) .0393
C(3) .3119(5) -.267(2) .9489(4) .0404
C(4) .2940(4) -.169(2) .8967(4) .0329
C(5) .2329(5) -.280(2) .8517(4) .0473
C(6) .3354(5) .030(2) .8904(3) .0274
C(7) .3907(4) .113(2) .9358(4) .0326
C(8) .4384(4) .317(2) .9328(3) .0432
C(9) .4044(4) .007(2) .9875(4) .0375
C(10) .4211(5) -.014(2) .8005(4) .0340
C(11) .4654(6) -.198(2) .8282(4) .0439
C(12) .5333(5) -.191(2) .8330(4) .0515
C(13) .5578(5) .002(2) .8115(4) .0393
C(14) .5133(5) .187(2) .7847(4) .0446
C(15) .4461(5) .180(2) .7787(3) .0416
C(16) .6316(5) .002(2) .8162(4) .0530
C(17) .6370(5) .029(2) .7607(4) .0401
C(18) .6057(5) -.137(2) .7201(5) .0477
C(19) .6056(6) -.115(2) .6672(4) .0467
C(20) .6406(5) .084(2) .6566(4) .0431
C(21) .6738(5) .248(2) .6981(4) .0443
C(22) .6717(5) .223(2) .7500(4) .0509
C(23) .6515(5) .009(2) .5083(4) .0404
C(24) .5934(5) -.090(2) .4687(5) .0500
C(25) .5482(5) -.283(2) .4793(4) .0721
C(26) .5741(5) -.011(2) .4143(5) .0583
C(27) .6097(6) .173(2) .3992(4) .0502
C(28) .6655(5) .268(2) .4397(5) .0458
C(29) .6896(5) .201(2) .4948(4) .0399
C(30) .7507(5) .334(2) .5342(4) .0526
C(31) .5855(5) .259(2) .3405(4) .0785
H(11) 0.4235 -0.2178 1.0775 0.0624
H(12) 0.3436 -0.2848 1.0616 0.0624
H(13) 0.3932 -0.4820 1.0481 0.0624
H(31) 0.2839 -0.4059 0.9540 0.0474
H(51) 0.2252 -0.1937 0.8161 0.0529
H(52) 0.1921 -0.2584 0.8613 0.0529
H(53) 0.2408 -0.4600 0.8479 0.0529
H(81) 0.4742 0.3454 0.9703 0.0456
H(82) 0.4122 0.4735 0.9193 0.0456
H(83) 0.4603 0.2667 0.9068 0.0456
H(91) 0.4430 0.0716 1.0203 0.0397
H(111) 0.4493 -0.3382 0.8450 0.0526
H(121) 0.5646 -0.3285 0.8525 0.0575
H(141) 0.5299 0.3306 0.7693 0.0550
H(151) 0.4148 0.3165 0.7583 0.0467
H(161) 0.6560 0.1433 0.8404 0.0580
H(162) 0.6534 -0.1574 0.8333 0.0580
H(181) 0.5819 -0.2816 0.7286 0.0591
H(191) 0.5813 -0.2380 0.6377 0.0551
H(211) 0.6999 0.3880 0.6907 0.0556
H(221) 0.6953 0.3464 0.7796 0.0619
H(251) 0.5097 -0.3229 0.4439 0.0880
H(252) 0.5751 -0.4362 0.4945 0.0880
H(253) 0.5300 -0.2164 0.5065 0.0880
H(261) 0.5336 -0.0887 0.3852 0.0653
H(281) 0.6916 0.3971 0.4288 0.0537
H(301) 0.7667 0.4578 0.5136 0.0576
H(302) 0.7876 0.2115 0.5526 0.0576
H(303) 0.7383 0.4208 0.5628 0.0576
H(311) 0.6168 0.3901 0.3370 0.0835
H(312) 0.5851 0.1159 0.3161 0.0835
H(313) 0.5387 0.3279 0.3291 0.0835
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) S(1) N(1) 108.9(4) yes
O(2) S(1) O(1) 118.1(4) yes
C(6) S(1) O(1) 108.0(4) yes
O(3) S(2) N(2) 107.4(4) yes
O(4) S(2) O(3) 115.3(5) yes
C(23) S(2) O(3) 110.5(5) yes
C(10) N(1) S(1) 119.9(6) yes
C(3) C(2) C(1) 121.8(10) yes
C(9) C(2) C(3) 117.8(9) yes
C(5) C(4) C(3) 117.1(10) yes
C(6) C(4) C(5) 126.1(9) yes
C(7) C(6) S(1) 122.1(8) yes
C(8) C(7) C(6) 123.8(9) yes
C(9) C(7) C(8) 116.9(9) yes
C(11) C(10) N(1) 120.7(10) yes
C(15) C(10) C(11) 117.9(9) yes
C(13) C(12) C(11) 121.7(10) yes
C(16) C(13) C(12) 120.5(10) yes
C(15) C(14) C(13) 121.5(9) yes
C(17) C(16) C(13) 112.1(8) yes
O(2) S(1) N(1) 104.9(4) yes
C(6) S(1) N(1) 107.4(4) yes
C(6) S(1) O(2) 109.1(4) yes
O(4) S(2) N(2) 111.2(4) yes
C(23) S(2) N(2) 99.7(4) yes
C(23) S(2) O(4) 111.5(4) yes
C(20) N(2) S(2) 116.4(6) yes
C(9) C(2) C(1) 120.4(9) yes
C(4) C(3) C(2) 124.4(9) yes
C(6) C(4) C(3) 116.8(8) yes
C(4) C(6) S(1) 117.8(8) yes
C(7) C(6) C(4) 120.8(8) yes
C(9) C(7) C(6) 119.3(8) yes
C(7) C(9) C(2) 121.6(9) yes
C(15) C(10) N(1) 121.1(10) yes
C(12) C(11) C(10) 120.2(9) yes
C(14) C(13) C(12) 117.6(9) yes
C(16) C(13) C(14) 121.9(10) yes
C(14) C(15) C(10) 121.1(9) yes
C(18) C(17) C(16) 119.6(10) yes
C(22) C(17) C(16) 121.1(10) no
C(22) C(17) C(18) 119.2(9) no
C(19) C(18) C(17) 122.4(9) no
C(20) C(19) C(18) 117.9(9) no
C(19) C(20) N(2) 119.6(10) no
C(21) C(20) N(2) 120.7(10) no
C(21) C(20) C(19) 119.5(9) no
C(22) C(21) C(20) 121.0(9) no
C(21) C(22) C(17) 119.8(9) no
C(24) C(23) S(2) 121.7(9) no
C(29) C(23) S(2) 117.0(8) no
C(29) C(23) C(24) 121.2(10) no
C(25) C(24) C(23) 125.2(11) no
C(26) C(24) C(23) 118.8(10) no
C(26) C(24) C(25) 116.0(11) no
C(27) C(26) C(24) 121.8(10) no
C(28) C(27) C(26) 117.2(10) no
C(31) C(27) C(26) 120.0(11) no
C(31) C(27) C(28) 122.8(11) no
C(29) C(28) C(27) 125.6(10) no
C(28) C(29) C(23) 115.2(9) no
C(30) C(29) C(23) 126.6(9) no
C(30) C(29) C(28) 118.2(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) N(1) 1.645(7) yes
S(1) O(1) 1.439(6) yes
S(1) O(2) 1.439(5) yes
S(1) C(6) 1.798(8) yes
S(2) N(2) 1.674(7) yes
S(2) O(3) 1.443(6) yes
S(2) O(4) 1.441(6) yes
S(2) C(23) 1.774(9) yes
N(1) C(10) 1.460(10) yes
N(2) C(20) 1.450(10) yes
C(1) C(2) 1.500(10) yes
C(2) C(3) 1.370(10) yes
C(2) C(9) 1.380(10) yes
C(3) C(4) 1.380(10) yes
C(4) C(5) 1.510(10) yes
C(4) C(6) 1.440(10) yes
C(6) C(7) 1.390(10) yes
C(7) C(8) 1.520(10) yes
C(7) C(9) 1.400(10) yes
C(10) C(11) 1.370(10) yes
C(10) C(15) 1.390(10) yes
C(11) C(12) 1.410(10) yes
C(12) C(13) 1.380(10) yes
C(13) C(14) 1.370(10) yes
C(13) C(16) 1.530(10) yes
C(14) C(15) 1.380(10) yes
C(16) C(17) 1.510(10) yes
C(17) C(18) 1.360(10) no
C(17) C(22) 1.370(10) no
C(18) C(19) 1.390(10) no
C(19) C(20) 1.390(10) no
C(20) C(21) 1.370(10) no
C(21) C(22) 1.390(10) no
C(23) C(24) 1.380(10) no
C(23) C(29) 1.440(10) no
C(24) C(25) 1.520(10) no
C(24) C(26) 1.390(10) no
C(26) C(27) 1.400(10) no
C(27) C(28) 1.360(10) no
C(27) C(31) 1.500(10) no
C(28) C(29) 1.380(10) no
C(29) C(30) 1.500(10) no
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
_geom_torsion_publ_flag
C(13) C(16) C(17) C(18) -57.4(13) yes
C(14) C(13) C(16) C(17) -53.1(14) yes
