Polygallide RE2MGa9Ge2 (RE = Ce, Sm; M = Ni, Co) Phases Grown in Molten Gallium
Marina A. Zhuravleva; Mercouri G. Kanatzidis; Inorganic Chemistry 47 (2008) 9471–9477; doi:10.1021/ic801067g

data_4306154
_publ_contact_author_address
;
Northwestern University
Department of Chemistry
2145 North Sheridan Road
Evanston, IL 60208
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_name        'Kanatzidis, M.G.'
_publ_section_title
;
Polygallide RE2MGa9Ge2 (RE = Ce, Sm; M = Ni, Co) Phases Grown in Molten
Gallium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9471
_journal_page_last               9477
_journal_paper_doi               10.1021/ic801067g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'Ga5 Ge2 Ni Sm2, 4(Ga)'
_chemical_formula_sum            'Ga9 Ge2 Ni Sm2'
_chemical_formula_weight         1132.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m 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                   5.9082(17)
_cell_length_b                   5.9082(17)
_cell_length_c                   14.919(6)
_cell_measurement_reflns_used    267
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      1.36
_cell_volume                     520.8(3)
_computing_data_collection       'SMART (Siemens, 1998)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Phi and 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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1946
_diffrn_reflns_theta_full        23.13
_diffrn_reflns_theta_max         23.13
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    41.297
_exptl_absorpt_correction_T_max  0.192
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    7.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.978
_refine_diff_density_min         -1.897
_refine_diff_density_rms         0.424
_refine_ls_extinction_coef       0.0020(4)
_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   1.417
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.417
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+48.7046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                258
_reflns_number_total             267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801067g_si_001_2.cif
_cod_data_source_block           Sm2NiGa9Ge2
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4306154