Diethyl 5,10-dihydro-6,9-dibromo-4,11-dioxo-<i>cis</i>-1H,3<i>H</i>,4<i>H</i>,11<i>H</i>-2-oxa-3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7-<i>ija</i>]azulene-11b,11c-dicarboxylate
Kunru Wang; Jing Li; Nengfang She; Acta Crystallographica Section E 63 (2007) o4541–o4541; doi:10.1107/S1600536807054438

data_2216547
_publ_section_title
;Diethyl
 5,10-dihydro-6,9-dibromo-4,11-dioxo-<i>cis</i>-1H,3<i>H</i>,4<i>H</i>,11<i>H</i>-2-oxa-3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7-<i>ija</i>]azulene-11b,11c-dicarboxylate
;
_journal_coeditor_code           HK2354
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4541
_journal_page_last               o4541
_journal_paper_doi               10.1107/S1600536807054438
_journal_volume                  63
_journal_year                    2007
_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 5,10-dihydro-6,9-dibromo-4,11-dioxo-cis-1H,3H,4H,11H-2-oxa-3a,4a,
10a,11a-tetraazabenz[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxylate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6430(12)
_cell_length_b                   11.2669(13)
_cell_length_c                   18.673(2)
_cell_measurement_reflns_used    4974
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.63
_cell_volume                     2239.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and\w 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13113
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    3.671
_exptl_absorpt_correction_T_max  0.5272
_exptl_absorpt_correction_T_min  0.4056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.745
_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         0.872
_refine_diff_density_min         -0.563
_refine_ls_abs_structure_details 'Flack (1983), with 2108 Friedel pairs'
_refine_ls_abs_structure_Flack   0.019(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4879
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                3828
_reflns_number_total             4879
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2354.cif
_cod_data_source_block           I
_cod_database_code               2216547
_cod_database_fobs_code          2216547