#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001177.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_2001177
loop_
_publ_author_name
'Davis, D. S.'
'Stubbs, J. L.'
'Fronczek, F. R.'
'Gandour, R. D.'
_publ_section_title
<i>N</i>,<i>N</i>'-(1,2-Ethynylenedi-2,2'-phenylene)bis(4-methylbenzenesulfonamide)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2148
_journal_page_last               2149
_journal_paper_doi               10.1107/S0108270193004731
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C28 H24 N2 O4 S2'
_chemical_formula_weight         516.6
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                81.098(4)
_cell_angle_beta                 87.352(5)
_cell_angle_gamma                72.702(5)
_cell_formula_units_Z            1
_cell_length_a                   8.1358(6)
_cell_length_b                   8.6407(4)
_cell_length_c                   9.6854(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      30
_cell_measurement_theta_min      26
_cell_volume                     642.25(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4777
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.13
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Tan
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       2.7E-6(7)
_refine_ls_extinction_method     '(I + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.642
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2350
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^[\s^2^(I) + (0.02F^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          2350
_reflns_number_total             2625
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1052.cif
_cod_data_source_block           cr1052_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F^2^[\s^2^(I) +
(0.02F^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^[\s^2^(I) + (0.02F^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        642.25(6)
_cod_database_code               2001177
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S .08659(4) .33167(5) .71043(4)
O1 .0951(2) .1814(2) .79780(10)
O2 -.07050(10) .4233(2) .63910(10)
N .2298(2) .2928(2) .58680(10)
C1 .4032(2) .1948(2) .6157(2)
C2 .4375(3) .0322(2) .6728(2)
C3 .6049(3) -.0648(3) .6956(2)
C4 .7389(3) -.0026(3) .6582(2)
C5 .7075(2) .1574(2) .5998(2)
C6 .5394(2) .2613(2) .5796(2)
C7 .5100(2) .4299(2) .5229(2)
C8 .1478(2) .4602(2) .8091(2)
C9 .1188(2) .6232(2) .7534(2)
C10 .1650(2) .7267(2) .8282(2)
C11 .2409(2) .6710(2) .9579(2)
C12 .2691(3) .5085(3) 1.0112(2)
C13 .2222(2) .4012(2) .9385(2)
C14 .2897(3) .7873(3) 1.0375(2)
H1N .213(2) .362(2) .527(2)
H2 .355(2) -.010(3) .696(2)
H3 .623(2) -.177(3) .729(2)
H4 .856(3) -.068(3) .680(3)
H5 .790(3) .198(3) .573(2)
H9 .059(2) .671(3) .657(2)
H10 .140(2) .841(3) .794(2)
H12 .316(2) .463(3) 1.104(2)
H13 .239(2) .293(2) .972(2)
H14a .361(3) .846(3) .981(3)
H14b .343(3) .722(3) 1.114(2)
H14c .193(4) .862(4) 1.081(3)
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
O1 S O2 119.49(8) yes
O1 S N 107.95(7) yes
O1 S C8 108.50(8) yes
O2 S N 104.95(7) yes
O2 S C8 108.42(7) yes
N S C8 106.85(7) yes
S N C1 122.10(10) yes
N C1 C2 120.1(2) yes
N C1 C6 120.10(10) yes
C2 C1 C6 119.80(10) yes
C1 C2 C3 120.4(2) yes
C2 C3 C4 120.5(2) yes
C3 C4 C5 119.9(2) yes
C4 C5 C6 121.3(2) yes
C1 C6 C5 118.10(10) yes
C1 C6 C7 121.70(10) yes
C5 C6 C7 120.2(2) yes
C6 C7 C7' 178.2(2) yes
S C8 C9 118.40(10) yes
S C8 C13 121.30(10) yes
C9 C8 C13 120.4(2) yes
C8 C9 C10 119.7(2) yes
C9 C10 C11 121.3(2) yes
C10 C11 C12 118.2(2) yes
C10 C11 C14 120.1(2) yes
C12 C11 C14 121.7(2) yes
C11 C12 C13 121.8(2) yes
C8 C13 C12 118.7(2) yes
S N H1N 112.0(10) no
C1 N H1N 118.0(10) no
C1 C2 H2 121.0(10) no
C3 C2 H2 119.0(10) no
C2 C3 H3 118.0(10) no
C4 C3 H3 121.0(10) no
C3 C4 H4 120(2) no
C5 C4 H4 119(2) no
C4 C5 H5 121.0(10) no
C6 C5 H5 117.0(10) no
C8 C9 H9 122.0(10) no
C10 C9 H9 119.0(10) no
C9 C10 H10 121.0(10) no
C11 C10 H10 117.0(10) no
C11 C12 H12 122.0(10) no
C13 C12 H12 116.0(10) no
C8 C13 H13 118.0(10) no
C12 C13 H13 123.0(10) no
C11 C14 H14a 112(2) no
C11 C14 H14b 104(2) no
C11 C14 H14c 115(2) no
H14a C14 H14b 114(2) no
H14a C14 H14c 112(3) no
H14b C14 H14C 100(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S O1 1.4210(10) yes
S O2 1.4310(10) yes
S N 1.6330(10) yes
S C8 1.759(2) yes
N C1 1.428(2) yes
C1 C2 1.377(2) yes
C1 C6 1.401(2) yes
C2 C3 1.378(3) yes
C3 C4 1.364(3) yes
C4 C5 1.363(3) yes
C5 C6 1.398(2) yes
C6 C7 1.428(2) yes
C7 C7' 1.189(2) yes
C8 C9 1.382(2) yes
C8 C13 1.373(2) yes
C9 C10 1.376(3) yes
C10 C11 1.378(3) yes
C11 C12 1.373(3) yes
C11 C14 1.506(3) yes
C12 C13 1.393(3) yes
N H1N 0.75(2) no
C2 H2 0.86(2) no
C3 H3 0.95(2) no
C4 H4 0.96(2) no
C5 H5 0.86(3) no
C9 H9 1.04(2) no
C10 H10 0.95(2) no
C12 H12 0.97(2) no
C13 H13 0.91(2) no
C14 H14a 0.98(3) no
C14 H14b 0.90(2) no
C14 H14c 0.99(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 14869019
