Structural variation in cerium aryloxide complexes templated by hemilabile K±-amine interactions
Kim, Jee Eon; Carroll, Patrick J.; Schelter, Eric J.; New J. Chem. 39 (2015) 6076–; doi:10.1039/C5NJ00848D

data_7054879
_publ_section_title
;
 Structural variation in cerium aryloxide complexes templated by
 hemilabile K+--amine interactions
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6076
_journal_paper_doi               10.1039/C5NJ00848D
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C49.5 H76 Ce K N6 O4'
_chemical_formula_weight         998.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                94.568(3)
_cell_angle_beta                 100.046(2)
_cell_angle_gamma                110.486(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5168(5)
_cell_length_b                   14.2353(7)
_cell_length_c                   19.0676(10)
_cell_measurement_temperature    100(1)
_cell_volume                     2602.3(2)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0226
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76235
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         11727
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0213P)^2^+3.5889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                10971
_reflns_number_total             11727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00848d2.cif
_cod_data_source_block           Ce(OH)-UP4428
_cod_depositor_comments
'Adding full bibliography for 7054872--7054879.cif.'
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C49.50 H76 Ce K N6 O4'
_cod_database_code               7054879