Aromatic C‒F Bond Activation by Rare-Earth-Metal Complexes
Huang, Wenliang; Diaconescu, Paula L.; Organometallics 36 (2017) 89–; doi:10.1021/acs.organomet.6b00661

data_4087000
_publ_section_title
;
 Aromatic C--F Bond Activation by Rare-Earth-Metal Complexes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              89
_journal_paper_doi               10.1021/acs.organomet.6b00661
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C32 H46 F5 Fe N2 O Sc Si2, 0.5(C6 H14)'
_chemical_formula_sum            'C35 H53 F5 Fe N2 O Sc Si2'
_chemical_formula_weight         769.78
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           shelxl-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.3240(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3102(12)
_cell_length_b                   22.263(3)
_cell_length_c                   16.831(2)
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      3.60
_cell_volume                     3863.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55394
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.973
_diffrn_reflns_theta_min         3.589
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         11617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+2.0077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9636
_reflns_number_total             11617
_reflns_threshold_expression     'i > 2\s(i)'
_cod_data_source_file            om6b00661_si_002.cif
_cod_data_source_block           pld1346_0m_a
_cod_original_cell_volume        3863.2(8)
_cod_original_formula_sum        'C35 H53 F5 Fe N2 O Sc Si2 '
_cod_database_code               4087000
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.936
_shelxl_version_number           2013-3
_shelx_res_checksum              33703
_shelx_hkl_checksum              97923