Influence of the Torsion Angle in 3,3′-Dimethyl-2,2′-bipyridine on the Intermediate Valence of Yb in (C5Me5)2Yb(3,3′-Me2-bipy)
Nocton, Grégory; Booth, Corwin H.; Maron, Laurent; Andersen, Richard A.; Organometallics 32 (2013) 5305–; doi:10.1021/om400528d

data_4081573
_publ_section_title
;
 Influence of the Torsion Angle in
 3,3&#x2032;-Dimethyl-2,2&#x2032;-bipyridine on the Intermediate Valence
 of Yb in (C5Me5)2Yb(3,3&#x2032;-Me2-bipy)
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5305
_journal_paper_doi               10.1021/om400528d
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C53 H74 Cl3.6 I0.4 N2 Yb2'
_chemical_formula_weight         1263.65
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-10-07T14:14:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                72.940(2)
_cell_angle_beta                 76.451(2)
_cell_angle_gamma                87.439(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4957(14)
_cell_length_b                   17.024(2)
_cell_length_c                   17.198(3)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.44
_cell_volume                     2583.0(7)
_computing_cell_refinement       'Bruker APEX2 v.2009.1'
_computing_data_collection       'Bruker APEX2 v.2009.1'
_computing_data_reduction        'Bruker APEX2 v.2009.1'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41199
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    4.06
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_correction_T_min  0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown/red
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.521
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         9410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+8.9466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                8483
_reflns_number_total             9410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400528d_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2582.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081573