6-Ferrocenoyl-7-phenylspiro[hexahydropyrrolo[1,2-<i>c</i>][1,3]thiazole-5,11'-indeno[1,2-<i>b</i>]quinoxaline]
Suhitha, Sivasubramanian; Gunasekaran, Krishnaswamy; Sureshbabu, Adukamparai Rajukrishnan; Raghunathan, Raghavachary; Velmurugan, Devadasan; Acta Crystallographica Section E 69 (2013) m500–; doi:10.1107/S1600536813022605

data_2238560
_publ_section_title
;
 6-Ferrocenoyl-7-phenylspiro[hexahydropyrrolo[1,2-<i>c</i>][1,3]thiazole-5,11'-indeno[1,2-<i>b</i>]quinoxaline]
;
_journal_coeditor_code           SU2630
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m500
_journal_paper_doi               10.1107/S1600536813022605
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Fe (C5 H5) (C32 H24 N3 O S)]'
_chemical_formula_moiety         'C37 H29 Fe N3 O S'
_chemical_formula_sum            'C37 H29 Fe N3 O S'
_chemical_formula_weight         619.55
_chemical_name_systematic
6-Ferrocenoyl-7-phenylspiro[hexahydropyrrolo[1,2-<i>c</i>][1,3]thiazole-5,11'-indeno[1,2-<i>b</i>]quinoxaline]
_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                80.367(2)
_cell_angle_beta                 75.4300(10)
_cell_angle_gamma                65.2930(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5687(3)
_cell_length_b                   10.0175(3)
_cell_length_c                   17.1768(5)
_cell_measurement_reflns_used    5884
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      1.23
_cell_volume                     1444.02(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21307
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0468P)^2^+0.5453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                5158
_reflns_number_total             5884
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2630.cif
_cod_data_source_block           I
_cod_database_code               2238560
_cod_database_fobs_code          2238560