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_7052463
_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         'C46 H64 N2 Si Yb '
_chemical_formula_sum            'C46 H64 N2 Si Yb'
_chemical_formula_weight         846.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Fri Jul 9 16:38:36 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 99.068(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8426(6)
_cell_length_b                   16.4380(9)
_cell_length_c                   22.338(1)
_cell_measurement_reflns_used    5103
_cell_measurement_temperature    163.2
_cell_measurement_theta_max      53.0
_cell_measurement_theta_min      4.0
_cell_volume                     4294.2(4)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      163.2
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17261
_diffrn_reflns_theta_max         23.26
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1752.00
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.20
_refine_diff_density_min         -1.42
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.0130
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0000
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                3243
_reflns_number_total             6369
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            b418550a.txt
_cod_data_source_block           ansa-Cp#Yb(CNAr)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 52 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4294.1(3)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C46 H64 N2 Si Yb '
_cod_database_code               7052463