1-Acetyl-1,2,3,4-tetrahydro-4-methyl-2,4-diphenyl-5<i>H</i>-1,5-benzodiazepine
Laavanya, P.; Panchanatheswaran, K.; Venkatraj, M.; Jeyaraman, R.; Marshall, W.; Acta Crystallographica Section C 55 (1999) 1355–1357; doi:10.1107/S0108270199004722

data_2008859
_publ_section_title
1-Acetyl-1,2,3,4-tetrahydro-4-methyl-2,4-diphenyl-5<i>H</i>-1,5-benzodiazepine
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1355
_journal_page_last               1357
_journal_paper_doi               10.1107/S0108270199004722
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C24 H24 N2 O'
_chemical_formula_sum            'C24 H24 N2 O'
_chemical_formula_weight         356.45
_chemical_name_systematic
;
1-acetyltetrahydro-4-methyl-2,4-diphenyl-5H-1,5-benzodiazepine
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9990(10)
_cell_length_b                   14.3970(5)
_cell_length_c                   12.648(4)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      1.71
_cell_volume                     3823.8(12)
_computing_cell_refinement
'Rigaku RU300, R-AXIS image plate and Parst96 (Nardelli, 1983)'
_computing_data_collection       'Rigaku RU300, R-AXIS image plate software'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'Rigaku RU300, R-AXIS image plate'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20774
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.478
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   1.6(14)
_refine_ls_extinction_coef       0.113(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         5754
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                5538
_reflns_number_total             5754
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1098.cif
_cod_data_source_block           mv
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0799P)^2^+0.0000P] 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^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               2008859
_cod_database_fobs_code          2008859