1,7-Dimethyl-5-phenyl-2-(3-thenoylaminomethyl)-2,3-dihydro-1<i>H</i>-1,4-benzodiazepin-4-ium Chloride
Blaton, N. M.; Peeters, O. M.; De Ranter, C. J.; Acta Crystallographica Section C 52 (1996) 2793–2795; doi:10.1107/S0108270196007962

data_2005669
_publ_section_title
;1,7-Dimethyl-5-phenyl-2-(3-thenoylaminomethyl)-2,3-dihydro-1<i>H</i>-1,4-benzodiazepin-4-ium
 Chloride
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2793
_journal_page_last               2795
_journal_paper_doi               10.1107/S0108270196007962
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C23 H24 N3 O1 S1 1+, Cl1 1-'
_chemical_formula_sum            'C23 H24 Cl N3 O S'
_chemical_formula_weight         425.96
_chemical_name_systematic
;
1,7-Dimethyl-5-phenyl-2-(3-thenoylaminomethyl)-2,3-dihydro-
1H-1,4-benzodiazepin-4-ium chloride
;
_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                 94.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.319(2)
_cell_length_b                   8.933(2)
_cell_length_c                   23.976(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      15
_cell_volume                     2202.0(7)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992a)               '
_computing_molecular_graphics    'ORTEX2.1 (McArdle, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe STADI4 four-circle diffractometer  '
_diffrn_measurement_method       '2\q/\w scan                         '
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0391
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7906
_diffrn_reflns_theta_max         64.54
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  .41
_exptl_absorpt_correction_T_min  .22
_exptl_absorpt_correction_type   '\y scans (EMPIR; Stoe & Cie, 1992b)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      1.280
_exptl_crystal_density_method    'flotation in chloroform/n-heptane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .15
_refine_diff_density_max         .29
_refine_diff_density_min         -.17
_refine_ls_extinction_coef       .0013(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.121
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          .0820
_refine_ls_R_factor_obs          .0462
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+ 0.8467P]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1247
_refine_ls_wR_factor_obs         .1236
_reflns_number_observed          2489
_reflns_number_total             3696
_reflns_observed_criterion       '> 2.0 sigma(I)'
_cod_data_source_file            na1255.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^(Fo^2^)+(0.0384P)^2^+ 0.8467P] where P=(Fo^2^+2Fc^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^)+(0.0384P)^2^+ 0.8467P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2201.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C23 H24 Cl1 N3 O1 S1   '
_cod_database_code               2005669