Diethyl 7,12-dihydro-8-iodo-6,13-dioxo-<i>cis</i>-7<i>H</i>,11<i>H</i>-2,4-dioxa-5a,6a,12a,13a-tetraazabenz[<i>f</i>]cycloocta[<i>cd</i>]azulene-13b,13c-dicarboxylate
Yunfeng Chen; Yuzhou Wang; Huizhen Guo; Yitao Li; Acta Crystallographica Section E 62 (2006) o2738–o2740; doi:10.1107/S1600536806021143

data_2209660
_publ_section_title
;Diethyl
 7,12-dihydro-8-iodo-6,13-dioxo-<i>cis</i>-7<i>H</i>,11<i>H</i>-2,4-dioxa-5a,6a,12a,13a-tetraazabenz[<i>f</i>]cycloocta[<i>cd</i>]azulene-13b,13c-dicarboxylate
;
_journal_coeditor_code           SJ2083
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2738
_journal_page_last               o2740
_journal_paper_doi               10.1107/S1600536806021143
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H23 I N4 O8'
_chemical_formula_moiety         'C21 H23 I N4 O8'
_chemical_formula_sum            'C21 H23 I N4 O8'
_chemical_formula_weight         570.33
_chemical_name_systematic
;Diethyl
7,12-dihydro-8-iodo-6,13-dioxo-<i>cis</i>-1H,3<i>H</i>,5H,4<i>H</i>,\
11<i>H</i>-2,4-
dioxa-5a,6a,12<i>a</i>,13<i>a</i>-tetraazabenz[<i>f</i>]cycloocta[cd]azulene-\
13<i>b</i>,13<i>c</i>-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.300(2)
_cell_angle_beta                 97.076(2)
_cell_angle_gamma                108.921(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2832(12)
_cell_length_b                   9.7080(14)
_cell_length_c                   14.872(2)
_cell_measurement_reflns_used    4288
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.27
_cell_volume                     1096.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART Apex CCD area-detector'
_diffrn_measurement_method       '\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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6102
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+1.3642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                3405
_reflns_number_total             3785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2083.cif
_cod_data_source_block           I
_cod_database_code               2209660
_cod_database_fobs_code          2209660