Caesium chloride 2-(<i>N</i>-morpholinio)ethanesulfonate
Milić, Dalibor; Renić, Marija; Matković-C̆alogović, Dubravka; Acta Crystallographica Section E 61 (2005) m757–m758; doi:10.1107/S1600536805009037

data_2205404
_publ_section_title
;
 Caesium chloride 2-(<i>N</i>-morpholinio)ethanesulfonate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m757
_journal_page_last               m758
_journal_paper_doi               10.1107/S1600536805009037
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Cs +, Cl -, C6 H13 N O4 S'
_chemical_formula_moiety         'Cs +, Cl -, C6 H13 N O4 S'
_chemical_formula_sum            'C6 H13 Cl Cs N O4 S'
_chemical_formula_weight         363.59
_chemical_name_systematic
;
caesium chloride 2-(N-morpholinio)ethanesulfonate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.963(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.110(2)
_cell_length_b                   8.1753(15)
_cell_length_c                   12.566(2)
_cell_measurement_reflns_used    2097
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3.0
_cell_volume                     1153.8(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       \w
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15065
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.988
_refine_diff_density_min         -1.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0661P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                2688
_reflns_number_total             3341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6188.cif
_cod_data_source_block           I
_cod_original_cell_volume        1153.7(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2205404
_cod_database_fobs_code          2205404