5-(4-Fluorophenyl)-1,8-dimethyl-2-(<i>p</i>-toluoylaminomethyl)-2,3-dihydro-1<i>H</i>-1,4-benzodiazepine Monohydrate
Peeters, O. M.; Blaton, N. M.; de Ranter, C. J.; Acta Crystallographica Section C 53 (1997) 95–97; doi:10.1107/S0108270196011729

data_2005893
_publ_section_title
;5-(4-Fluorophenyl)-1,8-dimethyl-2-(<i>p</i>-toluoylaminomethyl)-2,3-dihydro-1<i>H</i>-1,4-benzodiazepine
 Monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              95
_journal_page_last               97
_journal_paper_doi               10.1107/S0108270196011729
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C26 H26 F1 N3 O1, H2 O1'
_chemical_formula_sum            'C26 H28 F N3 O2'
_chemical_formula_weight         433.51
_chemical_name_systematic
;
1,8-Dimethyl-5-(4-fluorophenyl)-2-(p-toluolylaminomethyl)-2,3-dihydro-
1H-1,4-benzodiazepine Monohydrate.
;
_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                 100.236(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6293(6)
_cell_length_b                   10.364(1)
_cell_length_c                   33.859(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      10
_cell_volume                     4706.6(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEX (McArdle, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens P4 four-circle diffractometer   '
_diffrn_measurement_method       '\w/2\q scan                             '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            8769
_diffrn_reflns_theta_max         57.19
_diffrn_standards_decay_%        <3.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .680
_exptl_absorpt_correction_T_max  .97
_exptl_absorpt_correction_T_min  .86
_exptl_absorpt_correction_type   '\y scans (XEMP; Siemens, 1989)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .05
_refine_diff_density_max         .30
_refine_diff_density_min         -.22
_refine_ls_extinction_coef       .00087(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   .853
_refine_ls_goodness_of_fit_obs   1.255
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         6384
_refine_ls_R_factor_all          .1319
_refine_ls_R_factor_obs          .0532
_refine_ls_shift/esd_max         .109
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1799
_refine_ls_wR_factor_obs         .1418
_reflns_number_observed          2130
_reflns_number_total             6386
_reflns_observed_criterion       '> 3 sigma(I)'
_cod_data_source_file            na1261.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^)]' 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^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4706.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H28 N3 O2 F1'
_cod_database_code               2005893