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_4330537
_publ_contact_author_address
;The University of South Carolina
Chemistry and Biochemistry Department
631 Sumter Street
Columbia, SC 29208
;
_publ_contact_author_email       zurloye@email.sc.edu
_publ_contact_author_name        'Hans-Conrad zur Loye'
_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         (CeBr3)14(OC4)36
_chemical_formula_sum            'C144 Br42 Ce14 O36'
_chemical_formula_weight         7623.35
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.209(2)
_cell_angle_beta                 89.414(2)
_cell_angle_gamma                67.982(2)
_cell_formula_units_Z            2
_cell_length_a                   22.2101(19)
_cell_length_b                   23.760(2)
_cell_length_c                   26.488(2)
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    173
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.38
_cell_volume                     12789.4(18)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1905
_diffrn_reflns_av_sigmaI/netI    0.2616
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            105111
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         0.99
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.043
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_description       plate
_exptl_crystal_F_000             6992
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.122
_refine_diff_density_min         -1.935
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1490
_refine_ls_number_reflns         40666
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.2166
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                16475
_reflns_number_total             40666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3003349_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        12789(2)
_cod_database_code               4330537