Coordination complexes of bivalent ansa-ytterbocenes: synthesis, structure and comparison with related unbridged ytterbocenes and ansa-ferrocenes
Schultz, Madeleine; Sofield, Chadwick D.; Walter, Marc D.; Andersen, Richard A.; New Journal of Chemistry 29 (2005) 919–; doi:10.1039/b418550a

data_7050077
_publ_section_title
;
 Coordination complexes of bivalent ansa-ytterbocenes: synthesis,
 structure and comparison with related unbridged ytterbocenes and
 ansa-ferrocenes
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              919
_journal_paper_doi               10.1039/b418550a
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C28 H46 Fe Si'
_chemical_formula_sum            'C28 H46 Fe Si'
_chemical_formula_weight         466.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                90.00
_cell_angle_beta                 117.403(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.0159(2)
_cell_length_b                   9.9066(2)
_cell_length_c                   19.6178(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.05
_cell_volume                     5351.43(13)
_computing_cell_refinement       'Bruker SAINT V. 6.40'
_computing_data_collection       'Bruker SMART V. 5.054D'
_computing_data_reduction        'Bruker SAINT V. 6.40'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w-scan
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12202
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.8454
_exptl_absorpt_correction_T_min  0.8214
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0534P)^2^+11.6666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                4180
_reflns_number_total             4722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418550a.txt
_cod_data_source_block           anzafem
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050077