Thermal Dihydrogen Elimination from Cp*2Yb(4,5-diazafluorene)
Nocton, Grégory; Booth, Corwin H.; Maron, Laurent; Andersen, Richard A.; Organometallics 32 (2013) 1150–1158; doi:10.1021/om300876b

data_4080114
_publ_section_title
;
 Thermal Dihydrogen Elimination from Cp*2Yb(4,5-diazafluorene)
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1150
_journal_page_last               1158
_journal_paper_doi               10.1021/om300876b
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C74 H84 N4 Yb2'
_chemical_formula_weight         1375.53
_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                 132.711(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.330(4)
_cell_length_b                   25.817(4)
_cell_length_c                   14.995(2)
_cell_measurement_reflns_used    9095
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.3897
_cell_measurement_theta_min      2.4303
_cell_volume                     6067.4(17)
_computing_cell_refinement       'Brucker APEX2 v.2009.1'
_computing_data_collection       'Brucker APEX2 v.2009.1'
_computing_data_reduction        'Brucker APEX2 v.2009.1'
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45398
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    3.101
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+40.7256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                4521
_reflns_number_total             5598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300876b_si_002.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4080114