#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:25:04 +0100 (Tue 22 de Mar de 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302121.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302121
loop_
_publ_author_name
'Shalabh Gupta'
'E. Alejandro León-Escamilla'
'Fei Wang'
'Gordon J. Miller'
'John D. Corbett'
_publ_section_title
;
R5Pn3-type Phases of the Heavier Trivalent Rare-Earth-Metal Pnictides (Pn =
Sb, Bi): New Phase Transitions for Er5Sb3 and Tm5Sb3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4362
_journal_page_last               4371
_journal_paper_doi               10.1021/ic802464u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Lu5 Sb3'
_chemical_formula_weight         1240.10
_chemical_name_common            'Pentalutetium triantimonide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   7.8847(4)
_cell_length_b                   9.0770(5)
_cell_length_c                   11.5055(6)
_cell_measurement_reflns_used    9065
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.86
_cell_volume                     823.44(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8410
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    68.911
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    10.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.124
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.404
_refine_ls_extinction_coef       0.00035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0218
_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/[σ²(Fo²)+(0.0188P)²+2.3239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                966
_reflns_number_total             1064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802464u_si_002_1.cif
_cod_data_source_block           lu5sb3rm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4302121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.19411(4) 0.56098(4) 0.43910(3) 0.00953(11) Uani 1 1 d . . .
Lu2 Lu 0.02803(6) 0.7500 0.99069(4) 0.00879(12) Uani 1 2 d S . .
Lu3 Lu 0.18579(6) 0.7500 0.71914(4) 0.01004(13) Uani 1 2 d S . .
Lu4 Lu -0.14496(7) 0.7500 0.28577(4) 0.01126(13) Uani 1 2 d S . .
Sb1 Sb -0.06631(7) 0.49712(6) 0.82655(5) 0.00982(14) Uani 1 1 d . . .
Sb2 Sb -0.08918(10) 0.7500 0.54113(7) 0.00936(17) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Lu1 0.00952(18) 0.00843(18) 0.01063(19) 0.00011(13) 0.00070(14) -0.00049(13)
Lu2 0.0087(2) 0.0091(2) 0.0086(2) 0.000 0.00024(19) 0.000
Lu3 0.0101(3) 0.0113(3) 0.0087(2) 0.000 0.00036(19) 0.000
Lu4 0.0129(3) 0.0127(3) 0.0081(2) 0.000 -0.0003(2) 0.000
Sb2 0.0093(4) 0.0093(4) 0.0094(4) 0.000 -0.0004(3) 0.000
Sb1 0.0114(3) 0.0091(3) 0.0089(3) 0.0001(2) -0.0011(2) -0.0001(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 Sb2 2.9503(4) 5_566 ?
Lu1 Sb2 3.0514(7) . ?
Lu1 Lu2 3.2447(6) 6_657 ?
Lu1 Sb1 3.2507(6) 2_564 ?
Lu1 Sb1 3.2612(7) 5_566 ?
Lu1 Sb1 3.3428(7) 6_657 ?
Lu1 Lu4 3.3538(6) 6_656 ?
Lu1 Lu1 3.4315(7) 7_575 ?
Lu1 Lu1 3.5439(7) 5_566 ?
Lu1 Lu2 3.6221(5) 2_564 ?
Lu1 Lu4 3.6336(6) . ?
Lu1 Lu3 3.6509(6) . ?
Lu2 Sb2 3.0403(9) 6_657 ?
Lu2 Sb1 3.0641(6) 7_575 ?
Lu2 Sb1 3.0641(6) . ?
Lu2 Sb1 3.0894(7) 3_557 ?
Lu2 Sb1 3.0894(7) 5_567 ?
Lu2 Lu1 3.2447(5) 4_466 ?
Lu2 Lu1 3.2447(6) 6_557 ?
Lu2 Lu3 3.3628(7) . ?
Lu2 Lu3 3.6208(7) 6_557 ?
Lu2 Lu1 3.6221(5) 8_666 ?
Lu2 Lu1 3.6221(5) 2_565 ?
Lu2 Lu4 3.6418(7) 6_657 ?
Lu3 Sb2 2.9824(9) . ?
Lu3 Sb1 3.0604(6) 4_566 ?
Lu3 Sb1 3.0604(6) 6_657 ?
Lu3 Sb1 3.2783(6) 7_575 ?
Lu3 Sb1 3.2783(6) . ?
Lu3 Sb2 3.2796(9) 6_657 ?
Lu3 Lu2 3.6208(7) 6_657 ?
Lu3 Lu1 3.6510(6) 7_575 ?
Lu3 Lu1 3.9076(5) 8_666 ?
Lu3 Lu1 3.9076(5) 2_565 ?
Lu4 Sb2 2.9708(9) . ?
Lu4 Sb1 3.0784(6) 3_556 ?
Lu4 Sb1 3.0784(6) 5_566 ?
Lu4 Sb1 3.2302(6) 8_565 ?
Lu4 Sb1 3.2303(6) 2_464 ?
Lu4 Lu1 3.3537(6) 4_465 ?
Lu4 Lu1 3.3537(6) 6_556 ?
Lu4 Lu1 3.6336(6) 7_575 ?
Lu4 Lu2 3.6418(7) 6_557 ?
Lu4 Lu2 3.6588(7) 1_554 ?
Sb2 Lu1 2.9503(4) 3_556 ?
Sb2 Lu1 2.9503(4) 5_566 ?
Sb2 Lu2 3.0403(9) 6_557 ?
Sb2 Lu1 3.0514(7) 7_575 ?
Sb2 Lu3 3.2796(9) 6_557 ?
Sb1 Lu3 3.0604(6) 6_557 ?
Sb1 Lu4 3.0784(6) 5_566 ?
Sb1 Lu2 3.0893(6) 5_567 ?
Sb1 Lu4 3.2302(6) 2_465 ?
Sb1 Lu1 3.2507(6) 2_565 ?
Sb1 Lu1 3.2612(7) 5_566 ?
Sb1 Lu1 3.3428(7) 6_557 ?
