4'-Ferrocenyl-3'-(4-methoxybenzoyl)-1'-methylspiro[1<i>H</i>-indole-3(2<i>H</i>),2'-pyrrolidin]-2-one
B. K. Satis Kumar; D. Gayathri; D. Velmurugan; K. Ravikumar; A. R. Sureshbabu; Acta Crystallographica Section E 63 (2007) m1287–m1289; doi:10.1107/S1600536807016182

data_2213085
_publ_section_title
4'-Ferrocenyl-3'-(4-methoxybenzoyl)-1'-methylspiro[1<i>H</i>-indole-3(2<i>H</i>),2'-pyrrolidin]-2-one
_journal_coeditor_code           AT2255
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1287
_journal_page_last               m1289
_journal_paper_doi               10.1107/S1600536807016182
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C5 H5) (C25 H23 N2 O3)]'
_chemical_formula_moiety         'C30 H28 Fe N2 O3'
_chemical_formula_sum            'C30 H28 Fe N2 O3'
_chemical_formula_weight         520.39
_chemical_name_systematic
;
4'-Ferrocenyl-3'-(4-methoxybenzoyl)-1'-methylspiro[1H-indole-3(2H),2'-
pyrrolidin]-2-one
;
_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           SHELXL97
_cell_angle_alpha                86.9780(10)
_cell_angle_beta                 71.3020(10)
_cell_angle_gamma                77.8220(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4895(5)
_cell_length_b                   11.4943(6)
_cell_length_c                   12.3633(7)
_cell_measurement_reflns_used    2847
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.74
_cell_volume                     1248.45(12)
_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  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            14419
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.3013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                5098
_reflns_number_total             5703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2255.cif
_cod_data_source_block           I
_cod_database_code               2213085
_cod_database_fobs_code          2213085