Ferrocenylalanes: Solid-State and Solution Structures of Some New Aluminum-Bridged ansa-Ferrocenes
Holger Braunschweig; Christian Burschka; Guy K. B. Clentsmith; Thomas Kupfer; Krzysztof Radacki; Inorganic Chemistry 44 (2005) 4906–4908; doi:10.1021/ic0501925

data_4309193
_publ_section_title
;
Ferrocenylalanes: Solid-State and Solution Structures of Some New
Aluminum-Bridged ansa-Ferrocenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4906
_journal_page_last               4908
_journal_paper_doi               10.1021/ic0501925
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C45 H48 Al3 Fe3'
_chemical_formula_weight         837.32
_chemical_name_systematic
; 
 ? 
;
_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                84.909(5)
_cell_angle_beta                 75.133(5)
_cell_angle_gamma                88.457(6)
_cell_formula_units_Z            2
_cell_length_a                   11.104(4)
_cell_length_b                   12.786(4)
_cell_length_c                   13.625(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1862.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33975
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.257
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             870
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0401P)^2^+2.9361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                6703
_reflns_number_total             7362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0501925si20050406_051651.cif
_cod_data_source_block           sad85m
_cod_original_cell_volume        1862.2(11)
_cod_database_code               4309193