Crystal structure of 4-methyl-2a-phenyl-5-benzoyl-2,2-dichloro-2a,3,4,5-tetrahydroazeto[1,2-a][1,5]benzodiazepin-1(2H)-one, C25H20Cl2N2O2
Wen-Lin Xie; Chuang-Ping Xiao; Xue-Feng Li; Ming-Hua Qiu; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 199–; doi:

data_8102408
_publ_section_title
;
 Crystal structure of
 4-methyl-2a-phenyl-5-benzoyl-2,2-dichloro-2a,3,4,5-tetrahydroazeto[1,2-a][1,5]benzodiazepin-1(2H)-one,
 C25H20Cl2N2O2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              199
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C25 H20 Cl2 N2 O2'
_chemical_formula_weight         451.33
_chemical_name_systematic
; 
4-methyl-2a-phenyl-5-benzoyl-
2,2-dichloro-2a,3,4,5-tetrahydro-azeto[1,2-a][1,5]
benzodiazepin-1(2H)-one 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-11-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.7540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2232(4)
_cell_length_b                   8.6219(2)
_cell_length_c                   17.6397(4)
_cell_measurement_reflns_used    6818
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.36
_cell_volume                     2165.03(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17094
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.9087
_exptl_absorpt_correction_T_min  0.8595
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1119P)^2^+0.9507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1995
_reflns_number_gt                3234
_reflns_number_total             4187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2509.cff
_cod_data_source_block           xwl5_0m
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2165.02(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8102408