A divalent heteroleptic lanthanoid fluoride complex stabilised by the tetraphenylcyclopentadienyl ligand, arising from C-F activation of pentafluorobenzene
G. B. Deacon; F. Jaroschik; P. C. Junk; R. P. Kelly; Chem.Commun. 50 (2014) 10655–; doi:10.1039/C4cc04427D

data_7115576
_publ_section_title
;
 A divalent heteroleptic lanthanoid fluoride complex stabilised by the
 tetraphenylcyclopentadienyl ligand, arising from C-F activation of
 pentafluorobenzene
;
_journal_name_full               Chem.Commun.
_journal_page_first              10655
_journal_paper_doi               10.1039/C4cc04427D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C62 H50 O Yb'
_chemical_formula_sum            'C62 H50 O Yb'
_chemical_formula_weight         984.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.272(2)
_cell_length_b                   40.410(8)
_cell_length_c                   11.140(2)
_cell_measurement_reflns_used    7739
_cell_measurement_temperature    100(2)
_cell_volume                     4457.9(16)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7739
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_T_max  25.00
_exptl_absorpt_correction_T_min  2.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_refine_diff_density_max         1.645
_refine_diff_density_min         -3.219
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00339(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+39.8198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                7632
_reflns_number_total             7739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04427d2.cif
_cod_data_source_block           merged
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7115576