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_4330536
_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 Ce7 Cl21 O20'
_chemical_formula_sum            'C72 Ce7 Cl21 O20'
_chemical_formula_weight         2910.01
_chemical_name_common            '[Ce7Cl12(nBuOH)16](nBuOH)2(H2O)2'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.3360(10)
_cell_angle_beta                 81.2910(10)
_cell_angle_gamma                89.6730(10)
_cell_formula_units_Z            2
_cell_length_a                   14.2678(9)
_cell_length_b                   21.1043(13)
_cell_length_c                   22.7005(14)
_cell_measurement_temperature    173(2)
_cell_volume                     6269.9(7)
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79195
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.980
_exptl_absorpt_correction_T_max  0.8185
_exptl_absorpt_correction_T_min  0.5113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       plate
_exptl_crystal_F_000             2710
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.664
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         30964
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+17.2151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                20607
_reflns_number_total             30964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3003349_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        6270.0(7)
_cod_database_code               4330536