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_4319312
_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         'Gd6 Ge4.33 Sb11.67'
_chemical_formula_sum            'Gd6 Ge4.33 Sb11.67'
_chemical_formula_weight         2678.27
_chemical_name_common            'gadolinium germanium antimonide'
_chemical_name_systematic        'gadolinium 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                   4.1509(3)
_cell_length_b                   10.4438(7)
_cell_length_c                   26.2400(18)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.84
_cell_measurement_theta_min      10.39
_cell_volume                     1137.53(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1020
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            9969
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  15000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    36.390
_exptl_absorpt_correction_T_max  0.1130
_exptl_absorpt_correction_T_min  0.0621
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Bruker SHELXTL 5.1'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2235
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.737
_refine_diff_density_min         -4.929
_refine_diff_density_rms         1.192
_refine_ls_extinction_coef       0.00236(11)
_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   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1472
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0471P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                1203
_reflns_number_total             1472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0009472_1.cif
_cod_data_source_block           Gd6Ge4.3Sb11.7
_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_database_code               4319312