κ²-Coordination of 18-crown-6 to Ce(III) cations: solution dynamics and reactivity.
Yin, Haolin; Robinson, Jerome R.; Carroll, Patrick J.; Walsh, Patrick J.; Schelter, Eric J.; Chemical communications (Cambridge, England) 50 (2014) 3470–3472; doi:10.1039/c4cc00448e

data_7124555
_publ_section_title
;
 \k&#x00B2;-Coordination of 18-crown-6 to Ce(III) cations: solution
 dynamics and reactivity.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3470
_journal_page_last               3472
_journal_paper_doi               10.1039/c4cc00448e
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C45 H51 Ce F15 N5 Si3'
_chemical_formula_weight         1171.30
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.338(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.080(3)
_cell_length_b                   13.5848(12)
_cell_length_c                   26.176(2)
_cell_measurement_temperature    100(1)
_cell_volume                     10315.3(16)
_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      100(1)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            116592
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.089
_refine_diff_density_min         -2.509
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         11621
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1254P)^2^+240.9041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2302
_reflns_number_gt                8240
_reflns_number_total             11621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00448e2.cif
_cod_data_source_block           cmpd4
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_database_code               7124555