Diethyl <i>cis</i>-4,5,10,11-tetrahydro-4,11-dioxo-1<i>H</i>,3<i>H</i>-2-oxa-3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7-<i>ija</i>]azulene-11b,11c-dicarboxylate
Li-Ping Cao; Meng Gao; Bao-Han Zhou; Acta Crystallographica Section E 62 (2006) o5419–o5420; doi:10.1107/S160053680604548X

data_2211619
_publ_section_title
;Diethyl
 <i>cis</i>-4,5,10,11-tetrahydro-4,11-dioxo-1<i>H</i>,3<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           SJ2151
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5419
_journal_page_last               o5420
_journal_paper_doi               10.1107/S160053680604548X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H22 N4 O7'
_chemical_formula_moiety         'C20 H22 N4 O7'
_chemical_formula_sum            'C20 H22 N4 O7'
_chemical_formula_weight         430.42
_chemical_name_systematic
;
Diethyl cis-4,5,10,11-tetrahydro-4,11-dioxo-1H,3H-2-oxa-3a,4a,10a,11a-
tetraazabenz[f]indeno[2,1,7-ija]azulene-11b,11c-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                95.0160(10)
_cell_angle_beta                 104.2970(10)
_cell_angle_gamma                111.2850(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1503(7)
_cell_length_b                   11.1548(9)
_cell_length_c                   11.9935(10)
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.41
_cell_volume                     965.42(14)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9092
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0791P)^2^+0.1548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                3560
_reflns_number_total             4167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2151.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211619
_cod_database_fobs_code          2211619