C‒H Bond Activation by σ-Bond Metathesis as a Versatile Route toward Highly Efficient Initiators for the Catalytic Precision Polymerization of Polar Monomers
Soller, Benedikt S.; Salzinger, Stephan; Jandl, Christian; Pöthig, Alexander; Rieger, Bernhard; Organometallics  (2015) 150129130938007–; doi:10.1021/om501173r

data_4085780
_publ_section_title
;
 C--H Bond Activation by \s-Bond Metathesis as a Versatile Route toward
 Highly Efficient Initiators for the Catalytic Precision Polymerization of
 Polar Monomers
;
_journal_name_full               Organometallics
_journal_page_first              150129130938007
_journal_paper_doi               10.1021/om501173r
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C36 H40 N2 Y2'
_chemical_formula_sum            'C36 H40 N2 Y2'
_chemical_formula_weight         678.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 113.273(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9223(4)
_cell_length_b                   22.3436(8)
_cell_length_c                   12.7820(4)
_cell_measurement_reflns_used    3701
_cell_measurement_temperature    123
_cell_measurement_theta_max      23.0382
_cell_measurement_theta_min      2.5164
_cell_volume                     3127.91(19)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34217
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    3.719
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.324
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0251P)^2^] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                3937
_reflns_number_total             5737
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            om501173r_si_001.cif
_cod_data_source_block           Compound_Cp2Y(CH2(C5H2Me2N))
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4085780