11-(4-Methylpiperazin-1-yl)-5<i>H</i>-pyrido[4,3-<i>b</i>][1,5]benzodiazepine
Dupont, L.; Liégeois, J.-F.; Rogister, F.; Delarge, J.; Acta Crystallographica Section C 51 (1995) 1379–1381; doi:10.1107/S0108270194014459

data_2003720
_publ_contact_author
;
           Dr L. Dupont
           Unit\'e de Cristallographie
           Institut de Physique B5
           Universit\'e de Li\`ege au Sart Tilman
           B-4000 LIEGE (Belgium)
;
_publ_section_title
11-(4-Methylpiperazin-1-yl)-5<i>H</i>-pyrido[4,3-<i>b</i>][1,5]benzodiazepine
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1379
_journal_page_last               1381
_journal_paper_doi               10.1107/S0108270194014459
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Laboratory of Medicinal Chemistry, Li\`ege'
_chemical_formula_sum            'C17 H19 N5'
_chemical_formula_weight         293.37
_chemical_name_systematic
;
 11-(4-methylpiperazin-1-yl)-5H-pyrido[4,3-b][1,5]benzodiazepine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.8098(5)
_cell_length_b                   16.5788(10)
_cell_length_c                   19.1759(8)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.61
_cell_measurement_theta_min      31.5
_cell_volume                     3118.7(3)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Siemens AED 4-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2134
_diffrn_reflns_theta_max         57.58
_diffrn_reflns_theta_min         4.61
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.162
_refine_ls_extinction_coef       0.0072(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.224
_refine_ls_hydrogen_treatment    'H atoms treated using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_restrained_S_obs      1.224
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_obs          0.0370
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.1626P]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1154
_refine_ls_wR_factor_obs         0.1027
_reflns_number_observed          1636
_reflns_number_total             2134
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1158.cif
_cod_data_source_block           sm0114
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.1626P]' 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^)+(0.0661P)^2^+0.1626P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 2bc -2ac'
_cod_original_sg_symbol_H-M      'P cab'
_cod_database_code               2003720
_cod_database_fobs_code          2003720