2-Carboxyquinolinium–2,4,6-trinitrobenzenesulfonate–quinolinium-2-carboxylate (1/1/1)
Graham Smith; Urs D. Wermuth; Jonathan M. White; Acta Crystallographica Section E 64 (2008) o132–o133; doi:10.1107/S1600536807062757

data_2217274
_publ_section_title
;2-Carboxyquinolinium--2,4,6-trinitrobenzenesulfonate--quinolinium-2-carboxylate
 (1/1/1)
;
_journal_coeditor_code           SF2012
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o132
_journal_page_last               o133
_journal_paper_doi               10.1107/S1600536807062757
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H8 N O2 +, C6 H2 N3 O9 S -, C10 H7 N O2'
_chemical_formula_moiety         'C10 H8 N O2 +, C6 H2 N3 O9 S -, C10 H7 N O2'
_chemical_formula_sum            'C26 H17 N5 O13 S'
_chemical_formula_weight         639.51
_chemical_melting_point          495.5(5)
_chemical_name_common
'quinolinium-2-carboxylic acid-picrylsulfonate-quinaldic acid adduct'
_chemical_name_systematic
;
2-Carboxyquinolinium--2,4,6-trinitrobenzenesulfonate--
quinolinium-2-carboxylate (1/1/1)
;
_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           'SHELXL97 (Sheldrick, 1997)'
_cell_angle_alpha                66.2270(10)
_cell_angle_beta                 74.997(2)
_cell_angle_gamma                82.191(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8872(6)
_cell_length_b                   12.4753(10)
_cell_length_c                   14.6617(12)
_cell_measurement_reflns_used    3558
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.68
_cell_volume                     1274.42(18)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6761
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.362
_refine_ls_extinction_coef       0.0035(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                3779
_reflns_number_total             4446
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf2012.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '495--496' was changed to '495.5(5)'
- 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 '495--496' was changed to '495.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2217274
_cod_database_fobs_code          2217274