Structures and Physical Properties of Rare-Earth Zinc Antimonides Pr6Zn1+xSb14+yandRE6Zn1+xSb14 (RE= Sm, Gd-Ho)
Yi Liu; Ling Chen; Long-Hua Li; Li-Ming Wu; Oksana Ya. Zelinska; Arthur Mar; Inorganic Chemistry 47 (2008) 11930–11941; doi:10.1021/ic800524d

data_4305532
_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        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
Structures and Physical Properties of Rare-Earth Zinc Antimonides
Pr6Zn1+xSb14+yandRE6Zn1+xSb14 (RE= Sm, Gd-Ho)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11930
_journal_page_last               11941
_journal_paper_doi               10.1021/ic800524d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_structural     'Ho6 Zn1.13 Sb14'
_chemical_formula_sum            'Ho6 Sb14 Zn1.13'
_chemical_formula_weight         2768.27
_chemical_name_common            'holmium zinc antimonide (6/1/14)'
_chemical_name_systematic        'holmium zinc antimonide (6/1/14)'
_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_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                   4.1050(4)
_cell_length_b                   14.7250(16)
_cell_length_c                   18.562(2)
_cell_measurement_reflns_used    1438
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      4.30
_cell_volume                     1122.0(2)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7027
_diffrn_reflns_theta_full        33.07
_diffrn_reflns_theta_max         33.07
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    38.561
_exptl_absorpt_correction_T_max  0.4751
_exptl_absorpt_correction_T_min  0.0946
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.450
_refine_diff_density_min         -5.929
_refine_diff_density_rms         0.958
_refine_ls_extinction_coef       0.00231(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   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1217
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0375P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                983
_reflns_number_total             1217
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic800524d_si_003_1.cif
_cod_data_source_block           Ho6ZnSb14
_cod_database_code               4305532