Supramolecular patterns in benzyladeninium <i>p</i>-toluenesulfonate
Tamilselvi, Duraisamy; Muthiah, P. Thomas; Acta Crystallographica Section C 67 (2011) o192–o194; doi:10.1107/S0108270111013424

data_2018053
_publ_section_title
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 Supramolecular patterns in benzyladeninium <i>p</i>-toluenesulfonate
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_journal_coeditor_code           BM3103
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o192
_journal_page_last               o194
_journal_paper_doi               10.1107/S0108270111013424
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H12 N5 +, C7 H7 O3 S -'
_chemical_formula_moiety         'C12 H12 N5 +, C7 H7 O3 S -'
_chemical_formula_structural     'C12 H12 N5+.C7 H7 S O3- '
_chemical_formula_sum            'C19 H19 N5 O3 S'
_chemical_formula_weight         397.46
_chemical_name_common            'Benzyladeninium p-toluene sulfonate'
_chemical_name_systematic
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6-benzylamino-7<i>H</i>-purin-3-ium <i>p</i>-toluenesulfonate
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_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
_cell_angle_alpha                99.957(6)
_cell_angle_beta                 90.886(7)
_cell_angle_gamma                116.562(6)
_cell_formula_units_Z            2
_cell_length_a                   9.5741(10)
_cell_length_b                   9.9089(11)
_cell_length_c                   11.3324(12)
_cell_measurement_reflns_used    6129
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      1.8
_cell_volume                     941.87(18)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17454
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      1.40
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.645
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1215P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.2104
_reflns_number_gt                3345
_reflns_number_total             6129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3103.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               2018053
_cod_database_fobs_code          2018053