1,7-Bis(éthoxycarbonyl)-3a-méthyl-4a-phényl-3,5-bis(<i>p</i>-nitrophényl)-3a,4,4a,5-tétrahydro-3<i>H</i>-bis-[1,2,4]triazolo[4,3-<i>a</i>:3',4'-<i>d</i>][1,5]benzodiazépine, C~36~H~32~N~8~O~8~.CHCl~3~
Chiaroni, A.; Riche, C.; Baouid, A.; Hasnaoui, A.; Benharref, A.; Lavergne, J.-P.; Acta Crystallographica Section C 51 (1995) 1352–1355; doi:10.1107/S0108270194014113

data_2003715
_publ_contact_author
;
      Dr Claude Riche
      Institut de Chimie des Substances Naturelles
      C.N.R.S.
      91198 Gif-sur-Yvette CEDEX
      France
;
_publ_section_title
;1,7-Bis(\'ethoxycarbonyl)-3a-m\'ethyl-4a-ph\'enyl-3,5-bis(<i>p</i>-nitroph\'enyl)-3a,4,4a,5-t\'etrahydro-3<i>H</i>-bis-[1,2,4]triazolo[4,3-<i>a</i>:3',4'-<i>d</i>][1,5]benzodiaz\'epine,
 C~36~H~32~N~8~O~8~.CHCl~3~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1352
_journal_page_last               1355
_journal_paper_doi               10.1107/S0108270194014113
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
synth\`ese
;
_chemical_formula_moiety         ' C36 H32 N8 O8,C1 H1 Cl3 '
_chemical_formula_sum            'C37 H33 Cl3 N8 O8'
_chemical_formula_weight         824.08
_chemical_name_systematic
;
1,7-di\'ethoxycarbonyl-3a-m\'ethyl-4a-ph\'enyl-
3,5-diparanitroph\'enyl-3a,4,4a,5-t\'etrahydro-3H-bis[1,2,4]
triazolo[4,3-a:3',4'-d][1,5]benzodiaz\'epine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                104.33(3)
_cell_angle_beta                 94.47(3)
_cell_angle_gamma                101.00(3)
_cell_formula_units_Z            2
_cell_length_a                   12.044(7)
_cell_length_b                   12.461(7)
_cell_length_c                   13.730(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.7
_cell_measurement_theta_min      6.0
_cell_volume                     1943(2)
_computing_data_collection       'Philips  PW1100/20 Software (Xxxxx, 1974)'
_computing_data_reduction        'PHIL (Riche, 1981)'
_computing_molecular_graphics    'R3M  (Riche, 1983), ORTEP (Johnson, 1965)'
_computing_publication_material  'ACTACIF (Riche, 1992)'
_computing_structure_refinement  'SHELX76   (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW100 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5736
_diffrn_reflns_theta_max         23.52
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.29
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       prism
_exptl_crystal_F_000             852.00
_exptl_crystal_size_max          0.92
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.34
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           userbloc
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3630
_refine_ls_R_factor_obs          0.088
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F) +  0.0005F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.111
_reflns_number_observed          3655
_reflns_number_total             5736
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1151.cif
_cod_data_source_block           diethoxy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/(\s^2^(F) +
0.0005F^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^(F) + 0.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1942.8(19)
_cod_original_formula_sum        ' C37 H33 Cl3 N8 O8'
_cod_database_code               2003715