Crystal Growth, Structure, and Physical Properties ofLn2MGa12(Ln= La, Ce;M= Ni, Cu)
Cho, Jung Young; Millican, Jasmine N.; Capan, Cigdem; Sokolov, Dmitry A.; Moldovan, Monica; Karki, Amar B.; Young, David P.; Aronson, Meigan C.; Chan, Julia Y.; Chemistry of Materials 20 (2008) 6116–; doi:10.1021/cm801693t

data_4001263
_publ_section_title
;
 Crystal Growth, Structure, and Physical Properties ofLn2MGa12(Ln= La,
 Ce;M= Ni, Cu)
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6116
_journal_paper_doi               10.1021/cm801693t
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Ce2 Ga12 Ni'
_chemical_formula_weight         1175.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           125
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_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            2
_cell_length_a                   6.036(2)
_cell_length_b                   6.036(2)
_cell_length_c                   15.506(8)
_cell_measurement_temperature    298(2)
_cell_volume                     564.9(4)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostram)'
_diffrn_measurement_method       ' \w scans \k offsets'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1120
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         4.78
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    37.516
_exptl_absorpt_correction_T_max  0.2556
_exptl_absorpt_correction_T_min  0.1533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.486
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.337
_refine_ls_extinction_coef       0.00103(18)
_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   1.104
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0217P)^2^+2.0965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                375
_reflns_number_total             456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm801693t_si_002.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               4001263