1,8-Dimethyl-2-(3-furanoylaminomethyl)-5-phenyl-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 51 (1995) 2177–2179; doi:10.1107/S0108270195006949

data_2004047
_publ_section_title
;1,8-Dimethyl-2-(3-furanoylaminomethyl)-5-phenyl-2,3-dihydro-1<i>H</i>-1,4-benzodiazepin-4-ium
 Chloride
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2177
_journal_page_last               2179
_journal_paper_doi               10.1107/S0108270195006949
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Kali-Chemie, Pharma GmbH, Hannover, Germany'
_chemical_formula_moiety         'C23 H24 N3 O2 1+, Cl1 1-'
_chemical_formula_sum            'C23 H24 Cl N3 O2'
_chemical_formula_weight         409.90
_chemical_name_systematic
;
1,8-Dimethyl-2-[(3-furancarbonyl)aminomethyl]-5-phenyl-
2,3-dihydro-1H-1,4-benzodiazepin-4-ium Chloride
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.653(4)
_cell_length_b                   15.98(1)
_cell_length_c                   17.57(1)
_cell_measurement_radiation      'Cu K\a'
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      20
_cell_measurement_wavelength     1.54184
_cell_volume                     2149(2)
_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    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe STADI4 four-circle diffractometer'
_diffrn_measurement_method       '\q/\w scan '
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3382
_diffrn_reflns_theta_max         59.23
_diffrn_standards_decay_%        <3.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  .482
_exptl_absorpt_correction_T_min  .362
_exptl_absorpt_correction_type
;
empirical via \y scans (EMPIR; Stoe & Cie, 1992b)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      1.269
_exptl_crystal_density_method    'flotation in n-heptane/CCl~4~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .15
_refine_diff_density_max         .26
_refine_diff_density_min         -.18
_refine_ls_abs_structure_Flack   .22(2)
_refine_ls_extinction_coef       .0054(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         1621
_refine_ls_R_factor_all          .0344
_refine_ls_R_factor_obs          .0334
_refine_ls_shift/esd_max         .007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+ 0.4177P]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0885
_refine_ls_wR_factor_obs         .0885
_reflns_number_observed          1564
_reflns_number_total             1621
_reflns_observed_criterion       '> 2\s(F^2^)'
_cod_data_source_file            na1182.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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^)+(0.0515P)^2^+ 0.4177P] 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^)+(0.0515P)^2^+ 0.4177P] 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        2150.(2)
_cod_original_sg_symbol_H-M      'P b c 21  '
_cod_original_formula_sum        'C23 H24 Cl1 N3 O2'
_cod_database_code               2004047