Rare-Earth Germanium Antimonides RE6Ge5-xSb11+x (RE = La-Nd, Sm, Gd-Dy). I. Syntheses and Structures
Robert Lam; Robert McDonald; Arthur Mar; Inorganic Chemistry 40 (2001) 952–959; doi:10.1021/ic0009472

data_4319314
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Rare-Earth Germanium Antimonides RE6Ge5-xSb11+x (RE = La-Nd, Sm, Gd-Dy).
 I. Syntheses and Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              952
_journal_page_last               959
_journal_paper_doi               10.1021/ic0009472
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'Ge3.6 Nd6 Sb12.4'
_chemical_formula_sum            'Ge3.6 Nd6 Sb12.4'
_chemical_formula_weight         2636.46
_chemical_name_common            'neodymium germanium antimonide'
_chemical_name_systematic        'neodymium germanium antimonide'
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m 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            2
_cell_length_a                   4.2310(3)
_cell_length_b                   10.6362(7)
_cell_length_c                   26.526(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.54
_cell_measurement_theta_min      10.25
_cell_volume                     1193.72(15)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius)'
_computing_data_collection       'CAD4/PC (Enraf-Nonius)'
_computing_data_reduction        XCAD4
_computing_molecular_graphics    'ATOMS 4.1'
_computing_publication_material  'Bruker SHELXTL 5.1'
_computing_structure_refinement  'Bruker SHELXTL 5.1'
_computing_structure_solution    'Bruker SHELXTL 5.1'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q--2\q
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            10453
_diffrn_reflns_theta_full        34.93
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  15000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    30.971
_exptl_absorpt_correction_T_max  0.0941
_exptl_absorpt_correction_T_min  0.0486
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Bruker SHELXTL 5.1'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2215
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.217
_refine_diff_density_min         -2.619
_refine_diff_density_rms         0.540
_refine_ls_extinction_coef       0.00136(6)
_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   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1538
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0298P)^2^+1.2302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                1292
_reflns_number_total             1538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0009472_3.cif
_cod_data_source_block           Nd6Ge3.6Sb12.4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1193.73(15)
_cod_database_code               4319314