Ce10Cl4Ga5 and Ln3ClGa4 (Ln = La, Ce): Reduced Halides or Oxidized Intermetallics?
Chong Zheng; Oliver Oeckler; Arndt Simon; Inorganic Chemistry 42 (2003) 3130–3135; doi:10.1021/ic026086+

data_4327451
_publ_contact_author_address
;    Department of Chemistry and Biochemistry
     Northern Illinois University
     DeKalb, IL 60115
     USA
;
_publ_contact_author_email       zheng@cz.chem.niu.edu
_publ_contact_author_fax         815-753-4802
_publ_contact_author_name        'Dr. Chong Zheng'
_publ_contact_author_phone       815-753-6871
_publ_section_title
;
 Ce10Cl4Ga5 and Ln3ClGa4 (Ln = La, Ce): Reduced Halides or Oxidized
 Intermetallics?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3130
_journal_page_last               3135
_journal_paper_doi               10.1021/ic026086+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Ce10 Cl4 Ga5'
_chemical_formula_weight         1891.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9546(11)
_cell_length_b                   7.9546(11)
_cell_length_c                   31.793(6)
_cell_measurement_reflns_used    10606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.50
_cell_measurement_theta_min      5.22
_cell_volume                     2011.7(5)
_computing_cell_refinement       'X-AREA (Stoe, 2002)'
_computing_data_collection       'X-AREA (Stoe, 2002)'
_computing_data_reduction        'X-AREA (Stoe, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f 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  0.1077
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            5608
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    29.172
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 1997)'
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    6.246
_exptl_crystal_description       plate
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.679
_refine_diff_density_min         -2.145
_refine_diff_density_rms         0.456
_refine_ls_extinction_coef       0.00128(12)
_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   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+90.1898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                480
_reflns_number_total             481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0260862Bsi20021004_064958_1.cif
_cod_data_source_block           ce10cl4ga5
_cod_original_cell_volume        2011.7(6)
_cod_database_code               4327451