(<i>S</i>)-(–)-1-Phenylethylaminium 3,5-dinitrosalicylate
Smith, Graham; Wermuth, Urs D.; White, Jonathan M.; Acta Crystallographica Section E 59 (2003) o1977–o1979; doi:10.1107/S1600536803024668

data_2203008
_publ_section_title
;
 (<i>S</i>)-(--)-1-Phenylethylaminium 3,5-dinitrosalicylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1977
_journal_page_last               o1979
_journal_paper_doi               10.1107/S1600536803024668
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C8 H12 N 1+, C7 H3 N2 O7 1-'
_chemical_formula_moiety         'C8 H12 N 1+, C7 H3 N2 O7 1-'
_chemical_formula_sum            'C15 H15 N3 O7'
_chemical_formula_weight         349.30
_chemical_melting_point          478.5(15)
_chemical_name_common
'(S)-(-)-\a-methylbenzylaminium 3,5-dinitrosalicylate'
_chemical_name_systematic
;
(S)-(-)-1-phenylethylaminium 3,5-dinitrosalicylate
;
_space_group_IT_number           1
_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
_cell_angle_alpha                89.008(2)
_cell_angle_beta                 79.373(2)
_cell_angle_gamma                87.054(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5177(8)
_cell_length_b                   9.6277(10)
_cell_length_c                   11.1566(12)
_cell_measurement_reflns_used    1643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.76
_cell_volume                     792.57(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON for Windows (Spek, 1999)'
_computing_publication_material  'PLATON for Windows'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART CCD-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5055
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0612P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                2511
_reflns_number_total             3494
_reflns_threshold_expression     'I >2\s(I)'
_cod_data_source_file            ww6138.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_chemical_melting_point' value ' 477--480 ' was changed to
'478.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value ' 477--480 ' was changed to
'478.5(15)' - the average value was taken and precision was
estimated.

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

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 
;
_cod_original_sg_symbol_Hall     ' P 1'
_cod_original_sg_symbol_H-M      ' P 1'
_cod_database_code               2203008
_cod_database_fobs_code          2203008