4-Chloro-<i>N</i>-[4-(8-chloro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>][1,4]diazepin-11-yl)-1-methylpiperazinio]benzamidate dichloromethane solvate
Capuano, Ben; Crosby, Ian T.; Egan, Simon J.; Fallon, Gary D.; Lloyd, Edward J.; Neve, Juliette E.; Acta Crystallographica Section E 61 (2005) o20–o22; doi:10.1107/S1600536804031095

data_2204898
_publ_section_title
;4-Chloro-<i>N</i>-[4-(8-chloro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>][1,4]diazepin-11-yl)-1-methylpiperazinio]benzamidate
 dichloromethane solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o20
_journal_page_last               o22
_journal_paper_doi               10.1107/S1600536804031095
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C25 H23 Cl2 N5 O1, C1 H2 Cl2'
_chemical_formula_moiety         'C25 H23 Cl2 N5 O1, C1 H2 Cl2'
_chemical_formula_sum            'C26 H25 Cl4 N5 O'
_chemical_formula_weight         565.31
_chemical_name_systematic
;
1-(4-Chlorobenzoylamino)-4-(8-chloro-5H-dibenzo[b,e][1,4]diazepin-11-yl)-
1-methylhexahydropyrazin-1-ium dichloromethane solvate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90.2765(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1386(2)
_cell_length_b                   9.96590(10)
_cell_length_c                   18.2523(3)
_cell_measurement_reflns_used    42938
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     2571.79(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 1997--2004)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method
'CCD rotation images, thick-slice \p and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41694
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0419P)^2^+1.7861P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                4972
_reflns_number_total             7441
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6118.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H25 Cl4 N5 O1'
_cod_database_code               2204898
_cod_database_fobs_code          2204898