#------------------------------------------------------------------------------
#$Date: 2022-04-06 11:56:11 +0300 (Wed, 06 Apr 2022) $
#$Revision: 274382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/50/8105047.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_8105047
loop_
_publ_author_name
'Wang, Baogang'
'Man, Xiaxia'
_publ_section_title
;
 Crystal structure of 2-(bis(2-hydroxyethyl)ammonio)ethane-1-sulfonate,
 C6H15NO5S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              167
_journal_page_last               168
_journal_paper_doi               10.1515/ncrs-2019-0554
_journal_volume                  235
_journal_year                    2019
_chemical_formula_moiety         'C6 H15 N O5 S'
_chemical_formula_sum            'C6 H15 N O5 S'
_chemical_formula_weight         213.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 117.407(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.167(5)
_cell_length_b                   6.422(5)
_cell_length_c                   10.969(5)
_cell_measurement_reflns_used    5948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.2
_cell_volume                     948.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART [1]'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXTL [2]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3658
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.026
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_correction_T_min  0.8101
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²+0.1778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                1667
_reflns_number_total             1757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0554_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               8105047
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9420(2) 0.5922(4) 0.7514(3) 0.0362(6) Uani 1 1 d . . . . .
H1A H 0.8701 0.5826 0.7037 0.043 Uiso 1 1 calc R U . . .
H1B H 0.9663 0.4877 0.8233 0.043 Uiso 1 1 calc R U . . .
C2 C 0.9824(3) 0.5475(5) 0.6518(3) 0.0421(7) Uani 1 1 d . . . . .
H2A H 1.0538 0.5675 0.6976 0.051 Uiso 1 1 calc R U . . .
H2B H 0.9692 0.4033 0.6228 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8951(2) 0.8925(5) 0.8525(3) 0.0365(6) Uani 1 1 d . . . . .
H3A H 0.9252 1.0009 0.9209 0.044 Uiso 1 1 calc R U . . .
H3B H 0.8718 0.7837 0.8920 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8084(2) 0.9816(6) 0.7277(4) 0.0481(8) Uani 1 1 d D . . . .
H4A H 0.7719 0.8708 0.6643 0.058 Uiso 1 1 calc R U . . .
H4B H 0.7636 1.0530 0.7545 0.058 Uiso 1 1 calc R U . . .
C5 C 1.0731(2) 0.7966(4) 0.9378(3) 0.0313(6) Uani 1 1 d . . . . .
H5A H 1.1160 0.7076 0.9168 0.038 Uiso 1 1 calc R U . . .
H5B H 1.0675 0.7356 1.0149 0.038 Uiso 1 1 calc R U . . .
C6 C 1.1202(2) 1.0105(4) 0.9786(3) 0.0334(6) Uani 1 1 d . . . . .
H6A H 1.1752 1.0040 1.0706 0.040 Uiso 1 1 calc R U . . .
H6B H 1.0717 1.1079 0.9797 0.040 Uiso 1 1 calc R U . . .
N1 N 0.97143(16) 0.8041(3) 0.8150(2) 0.0270(5) Uani 1 1 d . . . . .
H1 H 0.9754 0.8967 0.7467 0.032 Uiso 1 1 calc R U . . .
O1 O 0.84571(19) 1.1214(4) 0.6648(3) 0.0604(7) Uani 1 1 d D . . . .
O2 O 0.93950(19) 0.6780(4) 0.5350(2) 0.0493(6) Uani 1 1 d D . . . .
O3 O 1.08107(16) 1.0798(4) 0.7281(2) 0.0436(5) Uani 1 1 d . . . . .
O4 O 1.19202(19) 1.3188(4) 0.9014(2) 0.0511(6) Uani 1 1 d . . . . .
O5 O 1.24777(17) 0.9726(4) 0.8840(3) 0.0603(7) Uani 1 1 d . . . . .
S1 S 1.16424(4) 1.10258(10) 0.86372(4) 0.03323(17) Uani 1 1 d . . . . .
H2 H 0.800(2) 1.128(5) 0.5742(14) 0.050 Uiso 1 1 d D U . . .
H3 H 0.8759(13) 0.642(6) 0.485(4) 0.050 Uiso 1 1 d D U . . .
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
N1 C1 C2 112.1(2) . .
N1 C1 H1A 109.2 . .
C2 C1 H1A 109.2 . .
N1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
O2 C2 C1 111.9(3) . .
O2 C2 H2A 109.2 . .
C1 C2 H2A 109.2 . .
O2 C2 H2B 109.2 . .
C1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
N1 C3 C4 110.7(2) . .
N1 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
O1 C4 C3 108.0(3) . .
O1 C4 H4A 110.1 . .
C3 C4 H4A 110.1 . .
O1 C4 H4B 110.1 . .
C3 C4 H4B 110.1 . .
H4A C4 H4B 108.4 . .
N1 C5 C6 112.5(2) . .
N1 C5 H5A 109.1 . .
C6 C5 H5A 109.1 . .
N1 C5 H5B 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
C5 C6 S1 111.85(19) . .
C5 C6 H6A 109.2 . .
S1 C6 H6A 109.2 . .
C5 C6 H6B 109.2 . .
S1 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C1 N1 C3 111.5(2) . .
C1 N1 C5 110.4(2) . .
C3 N1 C5 111.5(2) . .
C1 N1 H1 107.7 . .
C3 N1 H1 107.7 . .
C5 N1 H1 107.7 . .
C4 O1 H2 107.0(13) . .
C2 O2 H3 109(3) . .
O5 S1 O3 112.77(16) . .
O5 S1 O4 112.86(16) . .
O3 S1 O4 112.93(13) . .
O5 S1 C6 106.68(16) . .
O3 S1 C6 105.12(13) . .
O4 S1 C6 105.69(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.500(3) .
C1 C2 1.505(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 O2 1.414(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N1 1.507(4) .
C3 C4 1.508(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 O1 1.401(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N1 1.511(3) .
C5 C6 1.518(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 S1 1.776(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
N1 H1 0.9800 .
O1 H2 0.913(12) .
O2 H3 0.894(13) .
O3 S1 1.448(2) .
O4 S1 1.455(3) .
O5 S1 1.446(3) .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 C1 C2 O2 -66.5(3) . . . .
N1 C3 C4 O1 -52.8(4) . . . .
N1 C5 C6 S1 -74.9(3) . . . .
C2 C1 N1 C3 150.8(3) . . . .
C2 C1 N1 C5 -84.7(3) . . . .
C4 C3 N1 C1 -79.6(3) . . . .
C4 C3 N1 C5 156.4(2) . . . .
C6 C5 N1 C1 162.0(2) . . . .
C6 C5 N1 C3 -73.5(3) . . . .
C5 C6 S1 O5 -68.7(2) . . . .
C5 C6 S1 O3 51.3(2) . . . .
C5 C6 S1 O4 171.0(2) . . . .
