Acetylferrocene‒2-chloro-1-ferrocenylethanone (1/1)
Erben, Milan; Vinklárek, Jaromír; Růžička, Aleš; Acta Crystallographica Section E 67 (2011) m1447–m1448; doi:10.1107/S1600536811038244

data_2231850
_publ_section_title
;
 Acetylferrocene--2-chloro-1-ferrocenylethanone (1/1)
;
_journal_coeditor_code           CV5144
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1447
_journal_page_last               m1448
_journal_paper_doi               10.1107/S1600536811038244
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe (C5 H5) (C7 H6 Cl O)] [Fe (C5 H5) (C7 H7 O)]'
_chemical_formula_moiety         'C12 H11 Cl1 Fe1 O1, C12 H12 Fe1 O1'
_chemical_formula_sum            'C24 H23 Cl Fe2 O2'
_chemical_formula_weight         490.56
_chemical_melting_point          350
_chemical_name_systematic
;
acetylferrocene--2-chloro-1-ferrocenylethanone (1/1)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                90.0
_cell_angle_beta                 112.031(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.2981(11)
_cell_length_b                   5.7338(3)
_cell_length_c                   24.4051(12)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1984.4(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9948
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.483
_refine_diff_density_min         -1.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0630P)^2^+9.3142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                3232
_reflns_number_total             4502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5144.cif
_cod_data_source_block           I
_cod_original_cell_volume        1984.5(2)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C24 H23 Cl1 Fe2 O2'
_cod_database_code               2231850
_cod_database_fobs_code          2231850