Diethyl 7,8-dibromo-4,11-dioxo-11b,11c-dihydro-5<i>H</i>,10<i>H</i>-2-oxa-3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7,7a-<i>ija</i>]azulene-11b,11c-dicarboxylate
Chen, Yan; She, Nengfang; Acta Crystallographica Section E 65 (2009) o2252–; doi:10.1107/S160053680903284X

data_2223111
_publ_section_title
;Diethyl
 7,8-dibromo-4,11-dioxo-11b,11c-dihydro-5<i>H</i>,10<i>H</i>-2-oxa-3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7,7a-<i>ija</i>]azulene-11b,11c-dicarboxylate
;
_journal_coeditor_code           HK2753
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2252
_journal_paper_doi               10.1107/S160053680903284X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H20 Br2 N4 O7'
_chemical_formula_moiety         'C20 H20 Br2 N4 O7'
_chemical_formula_sum            'C20 H20 Br2 N4 O7'
_chemical_formula_weight         588.22
_chemical_name_systematic
;Diethyl
 7,8-dibromo-4,11-dioxo-11b,11c-dihydro-5<i>H</i>,10<i>H</i>-2-oxa-3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7,7a-ija]azulene-11b,11c-dicarboxylate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4679(10)
_cell_length_b                   15.1505(13)
_cell_length_c                   11.5383(10)
_cell_measurement_reflns_used    5213
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.22
_cell_volume                     2179.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       '\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  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18344
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4736
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0501
_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^)+(0.08P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                2983
_reflns_number_total             4736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2753.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2223111
_cod_database_fobs_code          2223111