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_4330539
_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
'C109.775 H292.74 Br42 Ce14 O36.595, 2.265(C3 H8 O)'
_chemical_formula_sum            'C116.57 H310.86 Br42 Ce14 O38.86'
_chemical_formula_weight         7653.01
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.9620(10)
_cell_angle_beta                 105.1900(10)
_cell_angle_gamma                95.2610(10)
_cell_formula_units_Z            1
_cell_length_a                   13.5954(10)
_cell_length_b                   20.7910(15)
_cell_length_c                   22.1835(15)
_cell_measurement_reflns_used    9292
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.492
_cell_measurement_theta_min      2.234
_cell_volume                     5760.2(7)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75700
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    10.038
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_description       plate
_exptl_crystal_F_000             3603
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.744
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         23827
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0566P)^2^+1.7040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                15753
_reflns_number_total             23827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3003349_si_002_4.cif
_cod_data_source_block           4
_cod_database_code               4330539