1-(2-Pyridyl)-8<i>H</i>-pyrrolo[2,1-<i>c</i>]-<i>s</i>-triazolo[4,3-<i>a</i>][1,4]benzodiazepinium chloride
Kubicki, Maciej; Codding, Penelope W.; Acta Crystallographica Section E 57 (2001) o122–o124; doi:10.1107/S1600536801000952

data_2200172
_publ_section_title
;1-(2-Pyridyl)-8<i>H</i>-pyrrolo[2,1-<i>c</i>]-<i>s</i>-triazolo[4,3-<i>a</i>][1,4]benzodiazepinium
 chloride
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o122
_journal_page_last               o124
_journal_paper_doi               10.1107/S1600536801000952
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C18 H14 N5 1+, Cl 1-'
_chemical_formula_moiety         'C18 H14 N5 1+, Cl 1-'
_chemical_formula_sum            'C18 H14 Cl N5'
_chemical_formula_weight         335.79
_chemical_name_systematic
;
1-(2-Pyridyl)-8H-pyrrolo[2,1-c]-s-triazolo[4,3-a][1,4]benzodiazepinium
chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.513(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7856(5)
_cell_length_b                   8.2058(5)
_cell_length_c                   22.990(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      5
_cell_volume                     1649.7(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'ENPROC (Rettig, 1978)'
_computing_molecular_graphics
;
Stereochemical Workstation (Siemens, 1989)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
Stereochemical Workstation (Siemens, 1989)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'CAD-4F four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .0427
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3604
_diffrn_reflns_theta_full        74.84
_diffrn_reflns_theta_max         74.84
_diffrn_reflns_theta_min         5.06
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  33
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .15
_refine_diff_density_max         .424
_refine_diff_density_min         -.546
_refine_ls_extinction_coef       .0098(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.01P)^2^+0.70P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .113
_reflns_number_gt                3315
_reflns_number_total             3380
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6035.cif
_cod_data_source_block           I
_cod_original_cell_volume        1649.8(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200172