New Family of Cerium Halide Based Materials: CeX3.ROH Compounds Containing Planes, Chains, and Tetradecanuclear Rings
Shae Anne Vaughn; Bryan C. Chakoumakos; Radu Custelcean; Joanne O. Ramey; Mark D. Smith; Lynn A. Boatner; Hans-Conrad zur Loye; Inorganic Chemistry 51 (2012) 10503–10511; doi:10.1021/ic3003349

data_4330540
_publ_contact_author             'Bryan C. Chakoumakos'
_publ_contact_author_email       kou@ornl.gov
_publ_section_title
;
 New Family of Cerium Halide Based Materials: CeX3.ROH Compounds
 Containing Planes, Chains, and Tetradecanuclear Rings
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10503
_journal_page_last               10511
_journal_paper_doi               10.1021/ic3003349
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C72 Ce6 Cl18 O17'
_chemical_formula_sum            'C72 Ce6 Cl18 O17'
_chemical_formula_weight         2615.54
_chemical_name_common            '[(CeCl3)6(iBuOH)15](iBuOH)2'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.334(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0529(18)
_cell_length_b                   26.421(3)
_cell_length_c                   28.507(3)
_cell_measurement_temperature    173(2)
_cell_volume                     13174(2)
_computing_molecular_graphics    various
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker PLATFORM three-circle diffractometer'
_diffrn_measurement_method       '4K APEX CCD detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            160712
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_T_max  0.7588
_exptl_absorpt_correction_T_min  0.5287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       plate
_exptl_crystal_F_000             4888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.544
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         32580
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0776
_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^)+(0.0934P)^2^+163.4472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2411
_reflns_number_gt                20467
_reflns_number_total             32580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3003349_si_002_5.cif
_cod_data_source_block           5
_cod_original_sg_symbol_Hall     '-P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4330540