(+)-(<i>R,E</i>)-2-Ethylidene-4-ferrocenylcyclopentanone
Van der Maelen Uría, Juan Francisco; García-Granda, Santiago; López, Salomé; Acta Crystallographica Section E 58 (2002) m613–m615; doi:10.1107/S160053680201783X

data_2201309
_publ_section_title
;
 (+)-(<i>R,E</i>)-2-Ethylidene-4-ferrocenylcyclopentanone
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m613
_journal_page_last               m615
_journal_paper_doi               10.1107/S160053680201783X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe (C5 H5) (C12 H13 O)]'
_chemical_formula_moiety         'C17 H18 Fe O'
_chemical_formula_sum            'C17 H18 Fe O'
_chemical_formula_weight         294.16
_chemical_name_systematic
;
(+)-(R,E)-2-Ethylidene-4-ferrocenylcyclopentanone
;
_space_group_IT_number           1
_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
_cell_angle_alpha                100.765(13)
_cell_angle_beta                 102.87(2)
_cell_angle_gamma                107.855(10)
_cell_formula_units_Z            2
_cell_length_a                   7.938(2)
_cell_length_b                   9.5038(14)
_cell_length_c                   9.906(3)
_cell_measurement_reflns_used    2303
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.813
_cell_volume                     666.7(3)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1939
_diffrn_reflns_av_sigmaI/netI    0.1318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20199
_diffrn_reflns_theta_full        69.78
_diffrn_reflns_theta_max         69.78
_diffrn_reflns_theta_min         4.76
_exptl_absorpt_coefficient_mu    8.952
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.761
_refine_ls_abs_structure_details 'Flack (1983), 1933 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.1108
_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^)+(0.2P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2812
_refine_ls_wR_factor_ref         0.3005
_reflns_number_gt                3578
_reflns_number_total             4363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6198.cif
_cod_data_source_block           I
_cod_database_code               2201309
_cod_database_fobs_code          2201309