1'-Acetylferrocene-1-carbonitrile
Erben, Milan; Růžička, Aleš; Vinklárek, Jaromír; Šťáva, Vít; Handlíř, Karel; Acta Crystallographica Section E 63 (2007) m2145–m2146; doi:10.1107/S1600536807033892

data_2214603
_publ_section_title
;
 1'-Acetylferrocene-1-carbonitrile
;
_journal_coeditor_code           CV2275
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2145
_journal_page_last               m2146
_journal_paper_doi               10.1107/S1600536807033892
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C6 H4 N) (C7 H7 O)]'
_chemical_formula_moiety         'C13 H11 Fe N O'
_chemical_formula_sum            'C13 H11 Fe N O'
_chemical_formula_weight         253.08
_chemical_melting_point          370
_chemical_name_systematic
;
1'-Acetylferrocene-1-carbonitrile
;
_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                99.264(7)
_cell_angle_beta                 99.666(6)
_cell_angle_gamma                104.277(7)
_cell_formula_units_Z            2
_cell_length_a                   5.7610(5)
_cell_length_b                   6.8431(5)
_cell_length_c                   14.1940(14)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     522.46(8)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker--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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6982
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Gaussian; Coppens <i>et al.</i>,  1970)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0403P)^2^+0.3168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2151
_reflns_number_total             2383
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2275.cif
_cod_data_source_block           I
_cod_original_cell_volume        522.45(8)
_cod_database_code               2214603
_cod_database_fobs_code          2214603