Synthesis and Characterization of Heavier Group 13 Element Ferrocenophanes: The First Gallium-Bridged [1]Ferrocenophane and an Unusual Indium Species
Schachner, Jörg A.; Lund, Clinton L.; Quail, J. Wilson; Müller, Jens; Organometallics 24 (2005) 4483–; doi:10.1021/om0503951

data_4075981
_publ_section_title
;
 Synthesis and Characterization of Heavier Group 13 Element
 Ferrocenophanes:&#x00A0; The First Gallium-Bridged [1]Ferrocenophane and
 an Unusual Indium Species
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4483
_journal_paper_doi               10.1021/om0503951
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C38 H64 Cl2 Fe In2 N2 Si6, 2.5(C7 H8)'
_chemical_formula_sum            'C55.5 H84 Cl2 Fe In2 N2 Si6'
_chemical_formula_weight         1304.18
_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                72.624(4)
_cell_angle_beta                 77.960(6)
_cell_angle_gamma                87.868(4)
_cell_formula_units_Z            2
_cell_length_a                   14.1309(9)
_cell_length_b                   14.7231(11)
_cell_length_c                   16.135(2)
_cell_measurement_reflns_used    11937
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3132.1(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40880
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         11048
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0145P)^2^+13.7805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                8570
_reflns_number_total             11048
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om0503951si20050517_111431.cif
_cod_data_source_block           208
_cod_original_formula_sum        'C55.50 H84 Cl2 Fe In2 N2 Si6'
_cod_database_code               4075981