Rare-Earth Gallium Antimonides La13Ga8Sb21andRE12Ga4Sb23 (RE = La-Nd, Sm): Linking Sb Ribbons by Ga6-Rings or Ga2-Pairs
Allison M. Mills; Arthur Mar; Inorganic Chemistry 39 (2000) 4599–4607; doi:10.1021/ic000519w

data_4321411
_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 Gallium Antimonides La13Ga8Sb21andRE12Ga4Sb23 (RE = La-Nd,
 Sm): Linking Sb Ribbons by Ga6-Rings or Ga2-Pairs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4599
_journal_page_last               4607
_journal_paper_doi               10.1021/ic000519w
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'Ga7.56 La12.85 Sb21'
_chemical_formula_sum            'Ga7.56 La12.85 Sb21'
_chemical_formula_weight         4868.83
_chemical_name_common            'lanthanum gallium antimonide'
_chemical_name_systematic        'lanthanum gallium antimonide'
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/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                120.00
_cell_formula_units_Z            1
_cell_length_a                   17.657(2)
_cell_length_b                   17.657(2)
_cell_length_c                   4.3378(7)
_cell_measurement_reflns_used    1146
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      1.33
_cell_volume                     1171.2(3)
_computing_cell_refinement       'Bruker SAINT 5.0'
_computing_data_collection       'Bruker SMART 5.051'
_computing_data_reduction        'Bruker SAINT 5.0'
_computing_molecular_graphics    'ATOMS 4.0'
_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 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker P4/RA/SMART-1000 CCD'
_diffrn_measurement_method       'mixture of phi rotations and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7046
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    27.541
_exptl_absorpt_correction_T_max  0.8095
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 5.1'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2038
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.799
_refine_diff_density_min         -2.588
_refine_diff_density_rms         0.463
_refine_ls_extinction_coef       0.00007(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   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0389P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                404
_reflns_number_total             671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000519w_2.cif
_cod_data_source_block           p6mmm
_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               4321411