Geometric forms of 8-chloro-11-[4-(8-chloro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>][1,4]diazepin-11-yl)piperazin-1-yl]-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>][1,4]diazepine‒acetone‒pentane (2/1/1)
Capuano, Ben; Crosby, Ian T.; Fallon, Gary D.; Forsyth, Craig M.; Lloyd, Edward J.; Podloucka, Anna; Yuriev, Elizabeth; Acta Crystallographica Section E 63 (2007) o4034–o4034; doi:10.1107/S1600536807042973

data_2215526
_publ_section_title
;Geometric forms of
 8-chloro-11-[4-(8-chloro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>][1,4]diazepin-11-yl)piperazin-1-yl]-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>][1,4]diazepine--acetone--pentane
 (2/1/1)
;
_journal_coeditor_code           HG2283
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4034
_journal_page_last               o4034
_journal_paper_doi               10.1107/S1600536807042973
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2 C30 H24 Cl2 N6, C5 H12, C3 H6 O'
_chemical_formula_moiety         '2 C30 H24 Cl2 N6, C5 H12, C3 H6 O'
_chemical_formula_sum            'C68 H66 Cl4 N12 O'
_chemical_formula_weight         1209.13
_chemical_name_systematic
;
8-chloro-11-[4-(8-chloro-5H-dibenzo[<i>b,e</i>][1,4]
diazepin-11-yl)piperazin-1-yl]-5H-dibenzo[<i>b,e</i>][1,4]diazepine--
acetone--pentane (2/1/1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.1470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.3716(2)
_cell_length_b                   11.3509(2)
_cell_length_c                   22.7030(3)
_cell_measurement_reflns_used    23817
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.24
_cell_volume                     6087.78(17)
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker AXS, 2000)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'Microsoft Office (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf Nonius KAPPA CCD'
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23817
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5349
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0645
_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^)+(0.0566P)^2^+21.5958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                3743
_reflns_number_total             5349
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2283.cif
_cod_data_source_block           I
_cod_original_cell_volume        6087.77(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215526
_cod_database_fobs_code          2215526