Selective Intermolecular C‒H Bond Activation: A Straightforward Synthetic Approach to Heteroalkyl Yttrium Complexes Containing a Bis(pyrazolyl)methyl Ligand
Lyubov, Dmitry M.; Cherkasov, Anton V.; Fukin, Georgy K.; Trifonov, Alexander A.; Organometallics 35 (2016) 126–; doi:10.1021/acs.organomet.5b00883

data_4088143
_publ_section_title
;
 Selective Intermolecular C--H Bond Activation: A Straightforward
 Synthetic Approach to Heteroalkyl Yttrium Complexes Containing a
 Bis(pyrazolyl)methyl Ligand
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              126
_journal_paper_doi               10.1021/acs.organomet.5b00883
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C72 H90 N12 Y2, 2.5(C4 H8 O)'
_chemical_formula_sum            'C82 H110 N12 O2.5 Y2'
_chemical_formula_weight         1481.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                78.0550(10)
_cell_angle_beta                 83.0950(10)
_cell_angle_gamma                62.8480(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3399(5)
_cell_length_b                   13.5884(5)
_cell_length_c                   24.7004(10)
_cell_measurement_reflns_used    8137
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.13
_cell_volume                     3896.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33941
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.710
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.565
_refine_diff_density_min         -2.156
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         15263
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0603
_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^)+(0.1155P)^2^+1.5331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11378
_reflns_number_total             15263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00883_si_002.cif
_cod_data_source_block           yhap
_cod_original_formula_sum        'C82 H110 N12 O2.50 Y2'
_cod_database_code               4088143
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.814
_shelx_res_checksum              77424
_shelx_hkl_checksum              '63533 ====#END'