Carbon‒Hydrogen Bond Breaking and Making in the Open-Shell Singlet Molecule Cp*2Yb(4,7-Me2phen)
Nocton, Grégory; Booth, Corwin H.; Maron, Laurent; Ricard, Louis; Andersen, Richard A.; Organometallics 33 (2014) 6819–; doi:10.1021/om500843z

data_4084838
_publ_section_title
;
 Carbon--Hydrogen Bond Breaking and Making in the Open-Shell Singlet
 Molecule Cp*2Yb(4,7-Me2phen)
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6819
_journal_paper_doi               10.1021/om500843z
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C34 H41.56 N2 Yb'
_chemical_formula_sum            'C34 H41.56 N2 Yb'
_chemical_formula_weight         651.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.181(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.682(2)
_cell_length_b                   16.132(3)
_cell_length_c                   20.460(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3511.3(12)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       '\f and \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  0.0385
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61773
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         1.610
_exptl_absorpt_coefficient_mu    2.683
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
Highly disordered solvent molecule
;
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+5.2979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5484
_reflns_number_total             6427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500843z_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 4084836--4084838.cif.'
_cod_database_code               4084838
_shelxl_version_number           2013-4
_shelx_res_checksum              41797
_shelx_hkl_checksum              87750