Cerium Chloride−methanol Adduct Crystals, CeCl3(CH3OH)4: Preparation, Crystallography, And Scintillation Properties
Chakoumakos, B. C.; Custelcean, R.; Ramey, J. O.; Kolopus, J. A.; Jin, Rongying; Neal, J. S.; Wisniewski, D. J.; Boatner, L. A.; Crystal Growth & Design 8 (2008) 2070–; doi:10.1021/cg800136p

data_4503601
_publ_section_title
;
 Cerium Chloride&#x2212;methanol Adduct Crystals, CeCl3(CH3OH)4:
 Preparation, Crystallography, And Scintillation Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2070
_journal_paper_doi               10.1021/cg800136p
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C8 H32 Ce2 Cl6 O8'
_chemical_formula_sum            'C8 H32 Ce2 Cl6 O8'
_chemical_formula_weight         749.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.9460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7092(5)
_cell_length_b                   18.5100(9)
_cell_length_c                   8.2392(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1256.26(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16040
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    4.241
_exptl_absorpt_correction_T_max  0.6527
_exptl_absorpt_correction_T_min  0.3627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0081(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0137
_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^)+(0.0163P)^2^+0.7481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                3053
_reflns_number_total             3110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800136p-file003.cif
_cod_data_source_block           c:\frames\249\work\p21c
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4503601