#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:25:04 +0100 (Tue 22 de Mar de 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302122.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_4302122
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            'Sb3 Tm5'
_chemical_formula_weight         1209.90
_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_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            4
_cell_length_a                   11.6034(5)
_cell_length_b                   9.1077(4)
_cell_length_c                   7.9841(4)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.10
_cell_volume                     843.76(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9209
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    61.325
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    9.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.543
_refine_diff_density_min         -4.259
_refine_diff_density_rms         1.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.385
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0241
_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/[σ²(Fo²)+(0.0290P)²+0.5750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                1059
_reflns_number_total             1086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802464u_si_002_2.cif
_cod_data_source_block           tm5sb3
_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               4302122
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
Tm1 Tm 0.06635(3) 0.05841(4) 0.19083(4) 0.00744(12) Uani 1 1 d . . .
Tm2 Tm -0.00473(4) -0.2500 0.47492(6) 0.00649(14) Uani 1 2 d S . .
Tm3 Tm 0.22841(5) 0.2500 -0.17521(7) 0.00889(14) Uani 1 2 d S . .
Tm4 Tm 0.29137(4) 0.2500 0.34348(7) 0.00850(14) Uani 1 2 d S . .
Sb1 Sb 0.32549(5) 0.00927(6) 0.06389(7) 0.00731(15) Uani 1 1 d . . .
Sb2 Sb 0.02345(6) -0.2500 0.09596(10) 0.00738(18) 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
Tm1 0.0081(2) 0.0071(2) 0.0072(2) -0.00076(13) -0.00088(13) 0.00000(13)
Tm2 0.0059(3) 0.0079(3) 0.0057(3) 0.000 0.00041(18) 0.000
Tm3 0.0070(3) 0.0107(3) 0.0089(3) 0.000 -0.00189(19) 0.000
Tm4 0.0062(3) 0.0109(3) 0.0084(3) 0.000 -0.00125(18) 0.000
Sb1 0.0067(3) 0.0069(3) 0.0084(3) 0.00023(19) 0.0014(2) 0.00045(19)
Sb2 0.0079(4) 0.0073(4) 0.0069(4) 0.000 0.0014(3) 0.000
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'
Tm Tm -0.3139 5.2483 '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
Tm1 Sb2 2.9515(4) . ?
Tm1 Sb2 3.0616(7) 5 ?
Tm1 Sb1 3.2045(7) . ?
Tm1 Tm2 3.2678(6) 5_556 ?
Tm1 Sb1 3.2904(7) 2 ?
Tm1 Tm4 3.3687(6) . ?
Tm1 Sb2 3.4418(7) 6_556 ?
Tm1 Tm1 3.4900(8) 7_565 ?
Tm1 Tm1 3.5760(7) 5 ?
Tm1 Tm4 3.6470(6) 6_556 ?
Tm1 Tm2 3.7034(5) . ?
Tm1 Tm3 3.8348(5) 2 ?
Tm3 Sb2 2.9901(9) 5 ?
Tm3 Sb1 3.1177(7) 7_565 ?
Tm3 Sb1 3.1177(7) . ?
Tm3 Sb1 3.2104(6) 2_554 ?
Tm3 Sb1 3.2104(6) 8_665 ?
Tm3 Sb1 3.4101(9) 2_554 ?
Tm3 Tm2 3.4230(7) 2_554 ?
Tm3 Tm2 3.5302(7) 5 ?
Tm3 Tm1 3.8348(5) 8_665 ?
Tm3 Tm1 3.8348(5) 2_554 ?
Tm3 Tm1 3.8887(6) 7_565 ?
Tm4 Sb2 2.9463(9) 2 ?
Tm4 Sb1 3.1538(7) 7_565 ?
Tm4 Sb1 3.1538(7) . ?
Tm4 Sb1 3.2422(7) 8_666 ?
Tm4 Sb1 3.2422(7) 2 ?
Tm4 Tm1 3.3687(6) 7_565 ?
Tm4 Tm2 3.6284(7) 5_556 ?
Tm4 Tm1 3.6470(6) 4 ?
Tm4 Tm1 3.6470(6) 6_656 ?
Tm4 Tm2 3.8454(7) 2_554 ?
Tm4 Tm3 3.9117(8) 1_556 ?
Tm2 Sb2 3.0433(9) . ?
Tm2 Sb1 3.0909(6) 4_445 ?
Tm2 Sb1 3.0909(6) 6_556 ?
Tm2 Sb1 3.1042(6) 2 ?
Tm2 Sb1 3.1042(6) 8_656 ?
Tm2 Tm1 3.2678(6) 5_556 ?
Tm2 Tm1 3.2678(6) 3_546 ?
Tm2 Tm3 3.4230(7) 2 ?
Tm2 Tm3 3.5302(7) 5 ?
Tm2 Tm4 3.6283(7) 5_556 ?
Tm2 Tm1 3.7033(5) 7 ?
Sb2 Tm4 2.9463(9) 2_554 ?
Sb2 Tm1 2.9515(4) 7 ?
Sb2 Tm3 2.9901(9) 5 ?
Sb2 Tm1 3.0616(7) 3_545 ?
Sb2 Tm1 3.0616(7) 5 ?
Sb2 Tm3 3.4101(9) 2 ?
Sb1 Tm2 3.0908(6) 6_656 ?
Sb1 Tm2 3.1043(6) 2_554 ?
Sb1 Tm3 3.2104(6) 2 ?
Sb1 Tm4 3.2422(7) 2_554 ?
Sb1 Tm1 3.2904(7) 2_554 ?
Sb1 Tm1 3.4418(7) 6_656 ?
