19-Ferrocenyl-18-oxa-8,16-diazapentacyclo[8.6.3.0^1,10^.0^2,7^.0^12,16^]nonadeca-2(7),3,5-triene-9,17-dione
Gunasekaran, B.; Kathiravan, S.; Raghunathan, R.; Manivannan, V.; Acta Crystallographica Section E 66 (2010) m1543–; doi:10.1107/S1600536810045459

data_2228411
_publ_section_title
;
 19-Ferrocenyl-18-oxa-8,16-diazapentacyclo[8.6.3.0^1,10^.0^2,7^.0^12,16^]nonadeca-2(7),3,5-triene-9,17-dione
;
_journal_coeditor_code           IM2240
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1543
_journal_paper_doi               10.1107/S1600536810045459
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C5 H5) (C21 H19 N2 O3)]'
_chemical_formula_moiety         'C26 H24 Fe N2 O3'
_chemical_formula_sum            'C26 H24 Fe N2 O3'
_chemical_formula_weight         468.32
_chemical_name_common
;
3-Ferrocenyl-3,3a,5,9b,10,10a,11,12-
octahydrofuro[3,4-<i>c</i>]pyrrolizino[2,\3-<i>c</i>]quinoline-1,4-dione
;
_chemical_name_systematic
;
19-Ferrocenyl-18-oxa-8,16-
diazapentacyclo[8.6.3.0^1,10^.0^2,7^.0^12,16^]nonadeca-
2(7),3,5-triene-9,17-dione
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.248(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6486(7)
_cell_length_b                   18.8900(13)
_cell_length_c                   11.8207(9)
_cell_measurement_reflns_used    4218
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.35
_cell_volume                     2151.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20500
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.03
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_correction_T_min  0.8640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0546P)^2^+0.6413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3322
_reflns_number_total             5308
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2240.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228411
_cod_database_fobs_code          2228411