3-(3-Acetylanilino)-1-ferrocenylpropan-1-one
Novaković, Sladjana B.; Stevanović, Dragana; Divjaković, Vladimir; Bogdanović, Goran A.; Vukićević, Rastko D.; Acta Crystallographica Section E 68 (2012) m979–m980; doi:10.1107/S1600536812028796

data_2235377
_publ_section_title
;
 3-(3-Acetylanilino)-1-ferrocenylpropan-1-one
;
_journal_coeditor_code           BT5949
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m979
_journal_page_last               m980
_journal_paper_doi               10.1107/S1600536812028796
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe (C5 H5) (C16 H16 N O2)]'
_chemical_formula_moiety         'C21 H21 Fe1 N1 O2'
_chemical_formula_sum            'C21 H21 Fe N O2'
_chemical_formula_weight         375.24
_chemical_name_systematic
;
3-(3-Acetylanilino)-1-ferrocenylpropan-1-one
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.642(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.7768(8)
_cell_length_b                   7.39780(10)
_cell_length_c                   22.2118(7)
_cell_measurement_reflns_used    7645
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9615
_cell_measurement_theta_min      2.9622
_cell_volume                     3524.87(19)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'WinGX (Farrugia, 1999), PLATON (Spek, 2009) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21526
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+1.5937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                6146
_reflns_number_total             8197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5949.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H21 Fe1 N1 O2'
_cod_database_code               2235377
_cod_database_fobs_code          2235377