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_4321410
_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         'Ga3.98 Pr12 Sb22.90'
_chemical_formula_sum            'Ga3.98 Pr12 Sb22.9'
_chemical_formula_weight         4756.48
_chemical_name_common            'praseodymium gallium antimonide'
_chemical_name_systematic        'praseodymium gallium 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                   4.2612(3)
_cell_length_b                   19.4070(13)
_cell_length_c                   26.3972(18)
_cell_measurement_reflns_used    3256
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.85
_cell_measurement_theta_min      1.30
_cell_volume                     2183.0(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 0.920
_diffrn_measured_fraction_theta_max 0.920
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            9014
_diffrn_reflns_theta_full        32.85
_diffrn_reflns_theta_max         32.85
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    29.379
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_correction_T_min  0.8733
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 5.1'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3999
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.002
_refine_diff_density_max         4.787
_refine_diff_density_min         -2.586
_refine_diff_density_rms         0.525
_refine_ls_extinction_coef       0.000066(8)
_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   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                1554
_reflns_number_total             2178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000519w_1.cif
_cod_data_source_block           immm
_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_formula_sum        'Ga3.98 Pr12 Sb22.90'
_cod_database_code               4321410