5,5'-(Piperazine-1,4-diyl)bis(8-chloropyrido[2,3-<i>b</i>][1,5]benzoxazepine)
Capuano, Ben; Crosby, Ian T.; Forsyth, Craig M.; Lloyd, Edward J.; Vom, Amelia; Yuriev, Elizabeth; Acta Crystallographica Section E 62 (2006) o5434–o5436; doi:10.1107/S160053680604520X

data_2211638
_publ_section_title
5,5'-(Piperazine-1,4-diyl)bis(8-chloropyrido[2,3-<i>b</i>][1,5]benzoxazepine)
_journal_coeditor_code           TK2092
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5434
_journal_page_last               o5436
_journal_paper_doi               10.1107/S160053680604520X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H20 Cl2 N6 O2'
_chemical_formula_moiety         'C28 H20 Cl2 N6 O2'
_chemical_formula_sum            'C28 H20 Cl2 N6 O2'
_chemical_formula_weight         543.40
_chemical_name_systematic
;
5,5'-(Piperazine-1,4-diyl)bis(8-chloropyrido[2,3-<i>b</i>][1,5]benzoxazepine)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 102.0890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6940(2)
_cell_length_b                   8.9993(2)
_cell_length_c                   16.2542(4)
_cell_measurement_reflns_used    13486
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     1243.52(5)
_computing_cell_refinement       'HKL2000 (Bruker, 2004)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction        HKL2000
_computing_molecular_graphics
'X-SEED (Barbour, 2001) and POV-Ray (Cason, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD area-detector'
_diffrn_measurement_method       '1\% frames in \f and \w'
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13846
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.040
_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^)+(0.0512P)^2^+0.2669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                2080
_reflns_number_total             2860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2092.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211638
_cod_database_fobs_code          2211638