Rare-Earth Metal-Rich Antimonides: Syntheses, Structures, and Properties of Tm3Sb and Lu7Sb3
Shalabh Gupta; Ling Chen; Ashok K. Ganguli; John D. Corbett; Inorganic Chemistry 46 (2007) 2187–2192; doi:10.1021/ic0619409

data_4307472
_publ_contact_author_address
;Department of Chemistry
Iowa State University, Ames, Iowa, 50011
;
_publ_contact_author_email       jdc@ameslab.gov
_publ_contact_author_name        'John D. Corbett'
_publ_section_title
;
Rare-Earth Metal-Rich Antimonides: Syntheses, Structures, and Properties
of Tm3Sb and Lu7Sb3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2187
_journal_page_last               2192
_journal_paper_doi               10.1021/ic0619409
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         Tm3Sb
_chemical_formula_sum            'Sb Tm3'
_chemical_formula_weight         628.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   none
_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            8
_cell_length_a                   12.2294(5)
_cell_length_b                   12.2294(5)
_cell_length_c                   5.9852(5)
_cell_measurement_reflns_used    1079
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.36
_cell_volume                     895.14(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXT'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7462
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    64.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    9.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.416
_refine_ls_extinction_coef       0.00064(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   1.182
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0000P)^2^+20.4730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                983
_reflns_number_total             1079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0619409rom20061010_053656.cif
_cod_data_source_block           Tm3Sb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4307472