2-(4-Cyanobenzoylaminomethyl)-1-methyl-5-(3-thienyl)-2,3-dihydro-1<i>H</i>-1,4-benzodiazepin-4-ium <i>p</i>-toluenesulfonate
Peeters, O.M.; Blaton, N.M.; Meurisse, R.L.; De Ranter, C.J.; Acta Crystallographica Section C 50 (1994) 1350–1352; doi:10.1107/S0108270194002337

data_2009986
_publ_section_title
;2-(4-Cyanobenzoylaminomethyl)-1-methyl-5-(3-thienyl)-2,3-dihydro-1<i>H</i>-1,4-benzodiazepin-4-ium
 <i>p</i>-toluenesulfonate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1350
_journal_page_last               1352
_journal_paper_doi               10.1107/S0108270194002337
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C30 H28 N4 O4 S2'
_chemical_formula_weight         572.69
_chemical_name_systematic
;
2-(4-Cyanobenzoylaminomethyl)-1-methyl-5-(3-thienyl)-2,3-dihydro-
1H-1,4-benzodiazepine p-Toluenesulphonate
;
_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                 101.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.727(4)
_cell_length_b                   33.04(2)
_cell_length_c                   11.264(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     2817(3)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement
;
NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)
;
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe STADI-4 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  .0157
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9138
_diffrn_reflns_theta_max         64.01
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   'empirical (EMPIR, Stoe & Cie, 1988b)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      1.36
_exptl_crystal_density_method    'flotation in n-heptane/CCl~4~'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .19
_refine_diff_density_max         .45
_refine_diff_density_min         -.31
_refine_ls_goodness_of_fit_obs   3.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         2888
_refine_ls_R_factor_all          .1024
_refine_ls_R_factor_obs          .0580
_refine_ls_shift/esd_max         .428
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.00040F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0885
_refine_ls_wR_factor_obs         .0843
_reflns_number_observed          2888
_reflns_number_total             4655
_reflns_observed_criterion       '> 3.0 sigma(I)'
_cod_data_source_file            na1089.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
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.

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.

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^(F)+0.00040F^2^)' 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^(F)+0.00040F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2817.(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C30 H28 N4 O4 S2                '
_cod_database_code               2009986