Electrophilic Ln(III) Cations Protected by C-F → Ln Interactions and Their Coordination Chemistry with Weak σ- and π-Donors
Haolin Yin; Andrew J. Lewis; Patrick Carroll; Eric J. Schelter; Inorganic Chemistry 52 (2013) 8234–8243; doi:10.1021/ic401130e

data_4335496
_publ_section_title
;
 Electrophilic Ln(III) Cations Protected by C-F \\rightarrow Ln
 Interactions and Their Coordination Chemistry with Weak \s- and \p-Donors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8234
_journal_page_last               8243
_journal_paper_doi               10.1021/ic401130e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C36 Ce F30 N3'
_chemical_formula_weight         1184.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.750(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.597(5)
_cell_length_b                   9.345(2)
_cell_length_c                   20.405(5)
_cell_measurement_temperature    143(1)
_cell_volume                     3534.0(15)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0098
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41188
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+17.6975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                3988
_reflns_number_total             4115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401130e_si_002_1.cif
_cod_data_source_block           UP4312(1-Ce)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4335496