Structures and Physical Properties of Rare-Earth Chromium Germanides RECrGe3(RE = La−Nd, Sm)
Bie, Haiying; Zelinska, Oksana Ya.; Tkachuk, Andriy V.; Mar, Arthur; Chemistry of Materials 19 (2007) 4613–; doi:10.1021/cm071276+

data_4002001
_publ_section_title
;
 Structures and Physical Properties of Rare-Earth Chromium Germanides
 RECrGe3(RE = La&#x2212;Nd, Sm)
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4613
_journal_paper_doi               10.1021/cm071276+
_journal_volume                  19
_journal_year                    2007
_chemical_formula_structural     'La Cr Ge3'
_chemical_formula_sum            'Cr Ge3 La'
_chemical_formula_weight         408.68
_chemical_name_common            'lanthanum chromium trigermanide'
_chemical_name_systematic        'lanthanum chromium germanide (1/1/3)'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.2004(7)
_cell_length_b                   6.2004(7)
_cell_length_c                   5.7660(6)
_cell_measurement_reflns_used    1492
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.04
_cell_measurement_theta_min      3.79
_cell_volume                     191.98(4)
_computing_cell_refinement       'Bruker SAINT 7.06 (Bruker, 2004)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.06'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\w 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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0241
_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       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2235
_diffrn_reflns_theta_full        33.04
_diffrn_reflns_theta_max         33.04
_diffrn_reflns_theta_min         3.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    36.588
_exptl_absorpt_correction_T_max  0.2428
_exptl_absorpt_correction_T_min  0.0360
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.182
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.438
_refine_ls_extinction_coef       0.163(9)
_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   1.299
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0265P)^2^+0.2421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                159
_reflns_number_total             165
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm071276%2Bsi20070510_045021.cif
_cod_data_source_block           LaCrGe3
_cod_original_cell_volume        191.97(4)
_cod_database_code               4002001