Molecular Structure of [CpFe(CO)2]2AlAr (Ar = 2-[(Dimethylamino)methyl]phenyl): An Alanediyl Complex with Two Fe-Al Bonds
Holger Braunschweig; Jens Müller; Beate Ganter; Inorganic Chemistry 35 (1996) 7443–7444; doi:10.1021/ic960471f

data_4323988
_publ_contact_author
;
     Dr. Holger Braunschweig
     Institut f\"ur Anorganische Chemie
     RWTH Aachen
     Prof.-Pirlet-str.1
     52062 Aachen
     BRD
;
_publ_contact_author_email       BEATE.GANTER@AC.RWTH-AACHEN.DE
_publ_contact_author_fax         '+49 241 8888288'
_publ_contact_author_phone       '+49 241 804795'
_publ_section_title
;
 Molecular Structure of [CpFe(CO)2]2AlAr (Ar =
 2-[(Dimethylamino)methyl]phenyl): An Alanediyl Complex with Two Fe-Al
 Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7443
_journal_page_last               7444
_journal_paper_doi               10.1021/ic960471f
_journal_volume                  35
_journal_year                    1996
_chemical_compound_source        'recrystallization from Et2O'
_chemical_formula_structural     '[CpFe(CO)2]2AlAr'
_chemical_formula_sum            'C23 H22 Al Fe2 N O4'
_chemical_formula_weight         515.11
_chemical_name_systematic        ' [CpFe(CO)2]2AlAr'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_audit_creation_date             15-05-96
_audit_creation_method           from_MolEN_master_file_using_cif_in
_cell_angle_alpha                90.00
_cell_angle_beta                 96.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   11.259(7)
_cell_length_b                   13.902(8)
_cell_length_c                   14.049(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     2186(2)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Shelxs-86
_diffrn_ambient_temperature      203
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4677
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        1.31
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_correction_T_min  0.8852
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.3410
_refine_diff_density_min         0.0000
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0025 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          3546
_reflns_number_total             3874
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            ic960471f.cif
_cod_data_source_block           HB10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0025
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0025 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2186(3)
_cod_original_formula_sum        'C23 H22 Al1 Fe2 N1 O4'
_cod_database_code               4323988