The sodium chloride complex <i>catena</i>-poly[[{μ~3~-2-[bis(2-hydroxyethyl)amino]ethan-1-ol}sodium] chloride], N(CH~2~CH~2~OH)~3~·NaCl
Krabbe, Christina; Gock, Vinusuya; Lutter, Michael; Jurkschat, Klaus; IUCrData 4 (2019) x190238–; doi:10.1107/S2414314619002384

data_1550649
_publ_section_title
;
 The sodium chloride complex
 <i>catena</i>-poly[[{\m~3~-2-[bis(2-hydroxyethyl)amino]ethan-1-ol}sodium]
 chloride], N(CH~2~CH~2~OH)~3~&#x00B7;NaCl
;
_journal_coeditor_code           WM4096
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x190238
_journal_paper_doi               10.1107/S2414314619002384
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Na (C6 H15 N O3)], Cl'
_chemical_formula_moiety         'C6 H15 N Na O3 +, Cl -'
_chemical_formula_sum            'C6 H15 Cl N Na O3'
_chemical_formula_weight         207.63
_chemical_name_systematic
;
<i>catena</i>-Poly[[{\m~3~-2-[bis(2-hydroxyethyl)amino]ethan-1-ol}sodium]
chloride]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 110.380(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7981(10)
_cell_length_b                   7.2249(8)
_cell_length_c                   8.9956(11)
_cell_measurement_reflns_used    1217
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.41
_cell_volume                     475.09(11)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w und \y scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3110
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.456
_diffrn_reflns_theta_min         2.415
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.182
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 408 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.07(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.703
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.702
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0315
_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/[\s^2^(Fo^2^)+(0.0132P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                1201
_reflns_number_total             1719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4096sup1.cif
_cod_data_source_block           I
_cod_database_code               1550649
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              5124
_shelx_res_checksum              92499
_cod_database_fobs_code 1550649