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_4084837
_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         '2(C46 H50 N2 Yb), C7 H8'
_chemical_formula_sum            'C99 H108 N4 Yb2'
_chemical_formula_weight         1699.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-06-07 # Formatted by publCIF

;
_cell_angle_alpha                86.974(4)
_cell_angle_beta                 87.632(4)
_cell_angle_gamma                66.846(4)
_cell_formula_units_Z            1
_cell_length_a                   12.478(5)
_cell_length_b                   12.704(5)
_cell_length_c                   14.038(5)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.91
_cell_volume                     2042.7(14)
_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      183(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Brucker 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  0.0343
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26274
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.445
_diffrn_reflns_theta_min         2.907
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_T_max  0.7219
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         3.061
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7442
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+7.3802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6483
_reflns_number_total             7442
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {bf2b4520-c014-4a20-9251-ef98c5411987}
_cod_data_source_file            om500843z_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4084836--4084838.cif.'
_cod_database_code               4084837
_shelxl_version_number           2013-4
_shelx_res_checksum              62078
_shelx_hkl_checksum              22148