Factors stabilizing the gas-phase ionic species of crystals of organic salts  Experimental and theoretical study
Ivanova, Bojidarka; Spiteller, Michael; Journal of Molecular Structure 1036 (2013) 226–; doi:10.1016/j.molstruc.2012.11.018

data_1513059
_publ_section_title
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 Factors stabilizing the gas-phase ionic species of crystals of organic
 salts &#x0096; Experimental and theoretical study
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_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              226
_journal_paper_doi               10.1016/j.molstruc.2012.11.018
_journal_volume                  1036
_journal_year                    2013
_chemical_formula_moiety         'C13 H18 Cl N O6 S'
_chemical_formula_sum            'C13 H18 Cl N O6 S'
_chemical_formula_weight         351.79
_chemical_melting_point          317
_chemical_name_common
'1-(2-chloroethyl)pyrrolidinium 5-sulfosalicylicilate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.782(8)
_cell_angle_beta                 104.882(9)
_cell_angle_gamma                105.085(8)
_cell_formula_units_Z            2
_cell_length_a                   8.644(2)
_cell_length_b                   9.085(3)
_cell_length_c                   11.673(4)
_cell_measurement_temperature    291(2)
_cell_volume                     802.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker GIS'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1699
_diffrn_reflns_av_sigmaI/netI    0.1124
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7702
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.8231
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.837
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.027(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.547
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.547
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2578
_refine_ls_wR_factor_ref         0.2666
_reflns_number_gt                2307
_reflns_number_total             2821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Struct-200-22.cif
_cod_data_source_block           200-22
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '317K' was changed to '317' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               1513059