#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006488.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_2006488 loop_ _publ_author_name 'Moers, Oliver' 'Blaschette, Armand' 'Jones, Peter G.' _publ_section_title ; Polysulfonylamines. LXXXV. N-Chlorodimesylamine ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1305 _journal_page_last 1307 _journal_paper_doi 10.1107/S0108270197005301 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'C2 H6 Cl N O4 S2' _chemical_formula_weight 207.65 _chemical_name_systematic ; N-chlorodimesylamine ; _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 92.282(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.8306(8) _cell_length_b 10.0242(8) _cell_length_c 9.5404(12) _cell_measurement_reflns_used 61 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 5 _cell_volume 748.28(14) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Fait, 1991)' _computing_data_reduction XSCANS _computing_molecular_graphics 'XP (Siemens, 1994b)' _computing_publication_material SHELXL93 _computing_structure_refinement SHELXL93 _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 173(2) _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0133 _diffrn_reflns_av_sigmaI/netI 0.0117 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 4280 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 3.30 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 297 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.025 _exptl_absorpt_correction_T_max 0.699 _exptl_absorpt_correction_T_min 0.612 _exptl_absorpt_correction_type '\y scans (XEMP; Siemens, 1994a)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.843 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'irregular tablet' _exptl_crystal_F_000 424 _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.35 _refine_diff_density_max 0.446 _refine_diff_density_min -0.287 _refine_ls_extinction_coef 0.033(2) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 1.070 _refine_ls_goodness_of_fit_obs 1.090 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 94 _refine_ls_number_reflns 1709 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.070 _refine_ls_restrained_S_obs 1.090 _refine_ls_R_factor_all 0.0222 _refine_ls_R_factor_obs .0207 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.3539P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0555 _refine_ls_wR_factor_obs .0549 _reflns_number_observed 1615 _reflns_number_total 1709 _reflns_observed_criterion >2sigma(I) _cod_data_source_file fg1321.cif _cod_data_source_block tirila _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2006488 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x+1/2, y+1/2, -z+1/2' '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 S1 .01807(17) .01588(17) .01983(18) .00284(12) .00412(12) -.00016(12) S2 .02053(17) .01448(17) .01729(16) .00187(11) .00160(12) .00024(11) Cl .02364(17) .02114(18) .02026(17) -.00178(12) .00912(12) .00069(12) N .0180(5) .0175(5) .0184(5) .0031(4) .0072(4) .0038(4) O1 .0304(5) .0323(6) .0208(5) .0081(5) .0049(4) -.0049(4) O2 .0244(5) .0180(5) .0363(6) .0032(4) .0034(4) .0055(4) O3 .0354(6) .0240(5) .0254(5) .0125(4) .0023(4) -.0042(4) O4 .0276(5) .0215(5) .0268(5) -.0052(4) .0029(4) .0058(4) C1 .0176(6) .0242(7) .0345(8) .0001(5) .0039(5) -.0005(6) C2 .0237(7) .0249(7) .0231(7) .0005(6) -.0038(5) -.0021(5) 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 S1 .39553(4) .70717(3) .21993(3) .01784(10) Uani d . 1 . S S2 .61668(4) .46789(3) .25547(3) .01741(10) Uani d . 1 . S Cl .69353(4) .66711(3) .05166(3) .02146(11) Uani d . 1 . Cl N .54365(14) .59784(12) .15566(12) .0178(2) Uani d . 1 . N O1 .41752(14) .71189(12) .36907(11) .0277(2) Uani d . 1 . O O2 .41334(13) .82631(10) .14037(12) .0262(2) Uani d . 1 . O O3 .71057(14) .38556(11) .16418(11) .0282(2) Uani d . 1 . O O4 .46579(13) .41731(10) .31566(11) .0252(2) Uani d . 1 . O C1 .20325(17) .62614(16) .17304(17) .0253(3) Uani d . 1 . C H1A .1069 .6799 .2034 .030 Uiso calc R 1 . H H1B .2009 .5385 .2185 .030 Uiso calc R 1 . H H1C .1944 .6147 .0710 .030 Uiso calc R 1 . H C2 .75356(19) .53710(15) .38553(15) .0240(3) Uani d . 1 . C H2A .8127 .4654 .4377 .029 Uiso calc R 1 . H H2B .6868 .5903 .4499 .029 Uiso calc R 1 . H H2C .8378 .5944 .3417 .029 Uiso calc R 1 . H 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' Cl Cl 0.1484 0.1585 '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_publ_flag O2 S1 O1 119.52(7) y O2 S1 N 105.16(6) y O1 S1 N 108.61(6) y O2 S1 C1 110.71(7) y O1 S1 C1 109.76(7) y N S1 C1 101.40(7) y O3 S2 O4 119.72(7) y O3 S2 N 105.77(6) y O4 S2 N 103.43(6) y O3 S2 C2 110.27(7) y O4 S2 C2 110.42(7) y N S2 C2 106.04(7) y S2 N Cl 114.34(6) y S2 N S1 120.24(6) y Cl N S1 115.71(7) y 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 S1 O2 . 1.4249(11) y S1 O1 . 1.4272(11) y S1 N . 1.7260(11) y S1 C1 . 1.7531(15) y S2 O3 . 1.4251(11) y S2 O4 . 1.4272(10) y S2 N . 1.6992(12) y S2 C2 . 1.7505(15) y Cl N . 1.7138(11) y loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C1 H1A O4 3_555 0.98 2.45 3.208(2) 134 y C1 H1B O2 3_545 0.98 2.69 3.628(2) 161 y C1 H1C O3 2_665 0.98 2.39 3.316(2) 157 y C2 H2A O2 3_645 0.98 2.69 3.374(2) 127 y C2 H2B O4 2_666 0.98 2.58 3.417(2) 144 y 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 O3 S2 N Cl -45.65(9) y O4 S2 N Cl -172.30(7) y C2 S2 N Cl 71.47(9) y O3 S2 N S1 169.79(8) y O4 S2 N S1 43.14(9) y C2 S2 N S1 -73.09(9) y O2 S1 N S2 157.69(8) y O1 S1 N S2 28.64(10) y C1 S1 N S2 -86.94(9) y O2 S1 N Cl 13.59(9) y O1 S1 N Cl -115.46(8) y C1 S1 N Cl 128.96(8) y loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21137540 2 PubChem 13122216