<i>N</i>-[2-(3-Methoxyphenoxy)propyl]-<i>m</i>-tolylacetamidinium <i>p</i>-Toluenesulfonate Monohydrate (Xylamidine)
Blaton, N. M.; Peeters, O. M.; De Ranter, C. J.; Acta Crystallographica Section C 51 (1995) 991–993; doi:10.1107/S0108270194013818

data_2003492
_publ_section_title
;
 <i>N</i>-[2-(3-Methoxyphenoxy)propyl]-<i>m</i>-tolylacetamidinium
 <i>p</i>-Toluenesulfonate Monohydrate (Xylamidine)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              991
_journal_page_last               993
_journal_paper_doi               10.1107/S0108270194013818
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Janssen Research Foundation, Belgium'
_chemical_formula_moiety         'C19 H25 N2 O2 1+, C7 H7 O3 S 1-, H2 O'
_chemical_formula_sum            'C26 H34 N2 O6 S'
_chemical_formula_weight         502.61
_chemical_name_systematic
;
N-[2-(3-Methoxyphenoxy)propyl]-m-tolylacetamidinium
p-Toluenesulfonate Monohydrate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.09(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.217(7)
_cell_length_b                   31.54(1)
_cell_length_c                   10.384(4)
_cell_measurement_radiation      'Cu K\a'
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      14
_cell_measurement_wavelength     1.54184
_cell_volume                     2664(3)
_computing_cell_refinement       'PARAM XRAY76 (Stewart et al., 1976)'
_computing_data_collection       'Hilger & Watts Y290 software (1969)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'ORTEX 2.1b (McArdle, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1981)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Hilger & Watts four-circle diffractometer'
_diffrn_measurement_method       '\w/2\q scan                             '
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0234
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8051
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <2.0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  .995
_exptl_absorpt_correction_T_min  .870
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      1.24
_exptl_crystal_density_method    'flotation in n-heptane/CCl~4~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .30
_refine_diff_density_max         .40
_refine_diff_density_min         -.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          .0775
_refine_ls_R_factor_obs          .0511
_refine_ls_shift/esd_max         .041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.065P)^2^+ 0.9039P]  where P=(Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1575
_refine_ls_wR_factor_obs         .1389
_reflns_number_observed          3028
_reflns_number_total             4789
_reflns_observed_criterion       'F^2^ > 3\s(F^2^)'
_cod_data_source_file            na1140.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'noref ' changed to 'noref'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'noref ' changed
to 'noref' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=1/[\s^2^(Fo^2^)+(0.065P)^2^+ 0.9039P] where P=(Fo^2^+2F~c~^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.065P)^2^+ 0.9039P] where P=(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2664.(3)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C26 H34 N2 O6 S1'
_cod_database_code               2003492