#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:09:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178771 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/25/4102587.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_4102587
loop_
_publ_author_name
'Peng Wang'
'Scott Forbes'
'Taras Kolodiazhnyi'
'Kosuke Kosuda'
'Yurij Mozharivskyj'
_publ_section_title
;
 Synthesis, Crystal and Electronic Structures of New Narrow-Band-Gap
 Semiconducting Antimonide Oxides RE3SbO3 and RE8Sb3-\dO8, with RE = La,
 Sm, Gd, and Ho
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8795
_journal_page_last               8803
_journal_paper_doi               10.1021/ja1027698
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'La3 O3 Sb'
_chemical_formula_weight         586.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.856(3)
_cell_length_b                   4.1050(8)
_cell_length_c                   12.343(3)
_cell_measurement_reflns_used    14789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.7
_cell_measurement_theta_min      6.1
_cell_volume                     616.7(3)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Red32
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       'omega scan'
_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  0.1636
_diffrn_reflns_av_sigmaI/netI    0.1697
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7366
_diffrn_reflns_theta_full        32.48
_diffrn_reflns_theta_max         32.48
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    24.594
_exptl_absorpt_correction_T_max  0.5616
_exptl_absorpt_correction_T_min  0.1523
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.019
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.011
_refine_diff_density_max         2.615
_refine_diff_density_min         -3.513
_refine_diff_density_rms         0.531
_refine_ls_extinction_coef       0.00143(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.629
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.629
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0486
_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)+(0.0321P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                712
_reflns_number_total             1250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1027698_si_002.cif
_cod_data_source_block           c2m
_cod_original_cell_volume        616.7(2)
_cod_database_code               4102587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
La1 La 0.61891(7) 0.0000 0.44490(11) 0.0051(2) Uani 1 2 d S
La2 La 0.62741(7) 0.0000 0.89849(10) 0.0055(2) Uani 1 2 d S
La3 La 0.15413(7) 0.0000 0.20612(10) 0.0060(2) Uani 1 2 d S
Sb1 Sb 0.12196(10) 0.0000 0.68223(14) 0.0082(2) Uani 1 2 d S
O1 O 0.1891(8) 0.0000 0.4110(11) 0.008(2) Uani 1 2 d S
O2 O 0.4367(9) 0.0000 0.7983(12) 0.012(3) Uani 1 2 d S
O3 O 0.1614(9) 0.0000 1.0123(13) 0.015(3) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 La1 O1 74.3(3) 5_656 3
O1 La1 O1 74.3(3) 5_656 3_545
O1 La1 O1 118.2(4) 3 3_545
O1 La1 O2 116.6(3) 5_656 5_656
O1 La1 O2 74.4(3) 3 5_656
O1 La1 O2 74.4(3) 3_545 5_656
O1 La1 Sb1 79.4(2) 5_656 3
O1 La1 Sb1 78.7(2) 3 3
O1 La1 Sb1 142.4(3) 3_545 3
O2 La1 Sb1 142.56(7) 5_656 3
O1 La1 Sb1 79.4(2) 5_656 3_545
O1 La1 Sb1 142.4(3) 3 3_545
O1 La1 Sb1 78.7(2) 3_545 3_545
O2 La1 Sb1 142.56(7) 5_656 3_545
Sb1 La1 Sb1 70.40(3) 3 3_545
O1 La1 Sb1 143.04(9) 5_656 7_546
O1 La1 Sb1 141.9(3) 3 7_546
O1 La1 Sb1 78.6(2) 3_545 7_546
O2 La1 Sb1 78.65(18) 5_656 7_546
Sb1 La1 Sb1 109.47(4) 3 7_546
Sb1 La1 Sb1 70.86(5) 3_545 7_546
O1 La1 Sb1 143.04(9) 5_656 7_556
O1 La1 Sb1 78.6(2) 3 7_556
O1 La1 Sb1 141.9(3) 3_545 7_556
O2 La1 Sb1 78.65(18) 5_656 7_556
Sb1 La1 Sb1 70.86(5) 3 7_556
Sb1 La1 Sb1 109.47(4) 3_545 7_556
Sb1 La1 Sb1 69.99(4) 7_546 7_556
O1 La1 La3 93.8(2) 5_656 3_545
O1 La1 La3 96.5(2) 3 3_545
O1 La1 La3 35.8(3) 3_545 3_545
O2 La1 La3 38.68(11) 5_656 3_545
Sb1 La1 La3 172.56(3) 3 3_545
Sb1 La1 La3 111.74(2) 3_545 3_545
Sb1 La1 La3 77.83(4) 7_546 3_545
Sb1 La1 La3 114.03(5) 7_556 3_545
O1 La1 La3 93.8(2) 5_656 3
O1 La1 La3 35.8(3) 3 3
O1 La1 La3 96.5(2) 3_545 3
O2 La1 La3 38.68(11) 5_656 3
Sb1 La1 La3 111.74(2) 3 3
Sb1 La1 La3 172.56(3) 3_545 3
Sb1 La1 La3 114.03(5) 7_546 3
Sb1 La1 La3 77.83(4) 7_556 3
La3 La1 La3 65.20(3) 3_545 3
O1 La1 La1 37.16(12) 5_656 7_656
O1 La1 La1 37.1(2) 3 7_656
O1 La1 La1 97.3(2) 3_545 7_656
O2 La1 La1 96.47(19) 5_656 7_656
Sb1 La1 La1 76.20(4) 3 7_656
Sb1 La1 La1 112.47(6) 3_545 7_656
Sb1 La1 La1 174.30(5) 7_546 7_656
Sb1 La1 La1 112.18(2) 7_556 7_656
La3 La1 La1 96.52(4) 3_545 7_656
La3 La1 La1 62.19(4) 3 7_656
O1 La1 La1 37.16(12) 5_656 7_646
O1 La1 La1 97.3(2) 3 7_646
O1 La1 La1 37.1(2) 3_545 7_646
O2 La1 La1 96.47(19) 5_656 7_646
Sb1 La1 La1 112.47(6) 3 7_646
Sb1 La1 La1 76.20(4) 3_545 7_646
Sb1 La1 La1 112.18(2) 7_546 7_646
Sb1 La1 La1 174.30(5) 7_556 7_646
La3 La1 La1 62.19(4) 3_545 7_646
La3 La1 La1 96.52(4) 3 7_646
La1 La1 La1 65.14(3) 7_656 7_646
O2 La2 O3 99.6(3) . 3
O2 La2 O3 99.6(3) . 3_545
O3 La2 O3 117.3(6) 3 3_545
O2 La2 O3 174.1(5) . 5_657
O3 La2 O3 83.4(3) 3 5_657
O3 La2 O3 83.4(3) 3_545 5_657
O2 La2 Sb1 89.4(3) . 3_545
O3 La2 Sb1 156.3(3) 3 3_545
O3 La2 Sb1 82.3(3) 3_545 3_545
O3 La2 Sb1 85.9(2) 5_657 3_545
O2 La2 Sb1 89.4(3) . 3
O3 La2 Sb1 82.3(3) 3 3
O3 La2 Sb1 156.3(3) 3_545 3
O3 La2 Sb1 85.9(2) 5_657 3
Sb1 La2 Sb1 75.85(4) 3_545 3
O2 La2 La2 142.91(14) . 7_657
O3 La2 La2 43.6(3) 3 7_657
O3 La2 La2 102.5(3) 3_545 7_657
O3 La2 La2 39.83(15) 5_657 7_657
Sb1 La2 La2 122.75(4) 3_545 7_657
Sb1 La2 La2 82.19(4) 3 7_657
O2 La2 La2 142.91(14) . 7_647
O3 La2 La2 102.5(3) 3 7_647
O3 La2 La2 43.6(3) 3_545 7_647
O3 La2 La2 39.83(15) 5_657 7_647
Sb1 La2 La2 82.19(4) 3_545 7_647
Sb1 La2 La2 122.75(4) 3 7_647
La2 La2 La2 66.82(4) 7_657 7_647
O2 La2 La3 134.8(3) . 5_656
O3 La2 La3 103.4(2) 3 5_656
O3 La2 La3 103.4(2) 3_545 5_656
O3 La2 La3 39.2(3) 5_657 5_656
Sb1 La2 La3 56.51(3) 3_545 5_656
Sb1 La2 La3 56.51(3) 3 5_656
La2 La2 La3 67.18(3) 7_657 5_656
La2 La2 La3 67.18(3) 7_647 5_656
O2 La2 La1 41.7(3) . 5_656
O3 La2 La1 116.9(3) 3 5_656
O3 La2 La1 116.9(3) 3_545 5_656
O3 La2 La1 132.4(3) 5_657 5_656
Sb1 La2 La1 57.83(3) 3_545 5_656
Sb1 La2 La1 57.83(3) 3 5_656
La2 La2 La1 139.41(3) 7_657 5_656
La2 La2 La1 139.41(3) 7_647 5_656
La3 La2 La1 93.15(4) 5_656 5_656
O2 La2 La3 31.70(8) . 7_546
O3 La2 La3 120.7(3) 3 7_546
O3 La2 La3 69.0(3) 3_545 7_546
O3 La2 La3 149.30(3) 5_657 7_546
Sb1 La2 La3 77.44(3) 3_545 7_546
Sb1 La2 La3 114.06(5) 3 7_546
La2 La2 La3 157.85(5) 7_657 7_546
La2 La2 La3 111.47(3) 7_647 7_546
La3 La2 La3 133.91(3) 5_656 7_546
La1 La2 La3 56.80(3) 5_656 7_546
O2 La2 La3 31.70(8) . 7_556
O3 La2 La3 69.0(3) 3 7_556
O3 La2 La3 120.7(3) 3_545 7_556
O3 La2 La3 149.30(3) 5_657 7_556
Sb1 La2 La3 114.06(5) 3_545 7_556
Sb1 La2 La3 77.44(3) 3 7_556
La2 La2 La3 111.47(3) 7_657 7_556
La2 La2 La3 157.85(5) 7_647 7_556
La3 La2 La3 133.91(3) 5_656 7_556
La1 La2 La3 56.80(3) 5_656 7_556
La3 La2 La3 61.15(2) 7_546 7_556
O1 La3 O2 81.9(3) . 7_546
O1 La3 O2 81.9(3) . 7_556
O2 La3 O2 118.0(4) 7_546 7_556
O1 La3 O3 167.4(4) . 1_554
O2 La3 O3 104.2(3) 7_546 1_554
O2 La3 O3 104.2(3) 7_556 1_554
O1 La3 Sb1 83.4(2) . 7_556
O2 La3 Sb1 153.0(3) 7_546 7_556
O2 La3 Sb1 82.0(2) 7_556 7_556
O3 La3 Sb1 86.6(2) 1_554 7_556
O1 La3 Sb1 83.4(2) . 7_546
O2 La3 Sb1 82.0(2) 7_546 7_546
O2 La3 Sb1 153.0(3) 7_556 7_546
O3 La3 Sb1 86.6(2) 1_554 7_546
Sb1 La3 Sb1 73.93(4) 7_556 7_546
O1 La3 La1 36.83(11) . 3_455
O2 La3 La1 102.7(3) 7_546 3_455
O2 La3 La1 45.2(3) 7_556 3_455
O3 La3 La1 146.98(4) 1_554 3_455
Sb1 La3 La1 77.96(3) 7_556 3_455
Sb1 La3 La1 116.07(5) 7_546 3_455
O1 La3 La1 36.83(11) . 3_445
O2 La3 La1 45.2(3) 7_546 3_445
O2 La3 La1 102.7(3) 7_556 3_445
O3 La3 La1 146.98(4) 1_554 3_445
Sb1 La3 La1 116.07(5) 7_556 3_445
Sb1 La3 La1 77.96(3) 7_546 3_445
La1 La3 La1 65.20(3) 3_455 3_445
O1 La3 La2 125.3(3) . 5_656
O2 La3 La2 119.0(2) 7_546 5_656
O2 La3 La2 119.0(2) 7_556 5_656
O3 La3 La2 42.1(3) 1_554 5_656
Sb1 La3 La2 54.68(3) 7_556 5_656
Sb1 La3 La2 54.68(3) 7_546 5_656
La1 La3 La2 132.64(3) 3_455 5_656
La1 La3 La2 132.64(3) 3_445 5_656
O1 La3 La1 34.1(3) . 5_656
O2 La3 La1 99.3(3) 7_546 5_656
O2 La3 La1 99.3(3) 7_556 5_656
O3 La3 La1 133.4(3) 1_554 5_656
Sb1 La3 La1 57.42(4) 7_556 5_656
Sb1 La3 La1 57.42(4) 7_546 5_656
La1 La3 La1 58.94(3) 3_455 5_656
La1 La3 La1 58.94(3) 3_445 5_656
La2 La3 La1 91.27(4) 5_656 5_656
O1 La3 La2 90.9(2) . 7_546
O2 La3 La2 30.6(2) 7_546 7_546
O2 La3 La2 90.7(2) 7_556 7_546
O3 La3 La2 100.0(2) 1_554 7_546
Sb1 La3 La2 171.19(3) 7_556 7_546
Sb1 La3 La2 112.12(2) 7_546 7_546
La1 La3 La2 93.44(3) 3_455 7_546
La1 La3 La2 60.78(4) 3_445 7_546
La2 La3 La2 133.91(3) 5_656 7_546
La1 La3 La2 119.65(4) 5_656 7_546
O1 La3 La2 90.9(2) . 7_556
O2 La3 La2 90.7(2) 7_546 7_556
O2 La3 La2 30.6(2) 7_556 7_556
O3 La3 La2 100.0(2) 1_554 7_556
Sb1 La3 La2 112.12(2) 7_556 7_556
Sb1 La3 La2 171.19(3) 7_546 7_556
La1 La3 La2 60.78(4) 3_455 7_556
La1 La3 La2 93.44(3) 3_445 7_556
La2 La3 La2 133.91(3) 5_656 7_556
La1 La3 La2 119.65(4) 5_656 7_556
La2 La3 La2 61.15(2) 7_546 7_556
La2 Sb1 La2 75.85(4) 3_455 3_445
La2 Sb1 La3 68.82(3) 3_455 7_556
La2 Sb1 La3 112.20(6) 3_445 7_556
La2 Sb1 La3 112.20(6) 3_455 7_546
La2 Sb1 La3 68.82(3) 3_445 7_546
La3 Sb1 La3 73.93(4) 7_556 7_546
La2 Sb1 La1 177.22(3) 3_455 3_445
La2 Sb1 La1 106.87(2) 3_445 3_445
La3 Sb1 La1 109.27(4) 7_556 3_445
La3 Sb1 La1 68.69(4) 7_546 3_445
La2 Sb1 La1 106.87(2) 3_455 3_455
La2 Sb1 La1 177.22(3) 3_445 3_455
La3 Sb1 La1 68.69(4) 7_556 3_455
La3 Sb1 La1 109.27(4) 7_546 3_455
La1 Sb1 La1 70.40(3) 3_445 3_455
La2 Sb1 La1 111.29(4) 3_455 7_546
La2 Sb1 La1 70.01(4) 3_445 7_546
La3 Sb1 La1 177.60(5) 7_556 7_546
La3 Sb1 La1 108.02(2) 7_546 7_546
La1 Sb1 La1 70.53(4) 3_445 7_546
La1 Sb1 La1 109.14(5) 3_455 7_546
La2 Sb1 La1 70.01(4) 3_455 7_556
La2 Sb1 La1 111.29(4) 3_445 7_556
La3 Sb1 La1 108.02(2) 7_556 7_556
La3 Sb1 La1 177.60(5) 7_546 7_556
La1 Sb1 La1 109.14(5) 3_445 7_556
La1 Sb1 La1 70.53(4) 3_455 7_556
La1 Sb1 La1 69.99(4) 7_546 7_556
La3 O1 La1 112.7(4) . 5_656
La3 O1 La1 107.3(3) . 3_445
La1 O1 La1 105.7(3) 5_656 3_445
La3 O1 La1 107.3(3) . 3_455
La1 O1 La1 105.7(3) 5_656 3_455
La1 O1 La1 118.2(4) 3_445 3_455
La2 O2 La3 117.7(3) . 7_546
La2 O2 La3 117.7(3) . 7_556
La3 O2 La3 118.0(4) 7_546 7_556
La2 O2 La1 103.7(4) . 5_656
La3 O2 La1 96.1(3) 7_546 5_656
La3 O2 La1 96.1(3) 7_556 5_656
La2 O3 La2 117.3(6) 3_445 3_455
La2 O3 La3 119.0(3) 3_445 1_556
La2 O3 La3 119.0(3) 3_455 1_556
La2 O3 La2 96.6(3) 3_445 5_657
La2 O3 La2 96.6(3) 3_455 5_657
La3 O3 La2 98.7(5) 1_556 5_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O1 2.391(11) 5_656
La1 O1 2.392(5) 3
La1 O1 2.392(5) 3_545
La1 O2 2.720(13) 5_656
La1 Sb1 3.5606(14) 3
La1 Sb1 3.5606(14) 3_545
La1 Sb1 3.5789(15) 7_546
La1 Sb1 3.5789(15) 7_556
La1 La3 3.8095(12) 3_545
La1 La3 3.8095(12) 3
La1 La1 3.8126(17) 7_656
La1 La1 3.8126(17) 7_646
La2 O2 2.322(11) .
La2 O3 2.403(7) 3
La2 O3 2.403(7) 3_545
La2 O3 2.587(11) 5_657
La2 Sb1 3.3393(16) 3_545
La2 Sb1 3.3393(16) 3
La2 La2 3.7277(19) 7_657
La2 La2 3.7277(19) 7_647
La2 La3 3.8164(15) 5_656
La2 La1 3.973(3) 5_656
La2 La3 4.0353(14) 7_546
La2 La3 4.0353(14) 7_556
La3 O1 2.337(12) .
La3 O2 2.394(5) 7_546
La3 O2 2.394(5) 7_556
La3 O3 2.442(13) 1_554
La3 Sb1 3.4132(15) 7_556
La3 Sb1 3.4132(15) 7_546
La3 La1 3.8095(12) 3_455
La3 La1 3.8095(12) 3_445
La3 La2 3.8164(15) 5_656
La3 La1 3.937(2) 5_656
La3 La2 4.0353(14) 7_546
La3 La2 4.0353(14) 7_556
Sb1 La2 3.3393(16) 3_455
Sb1 La2 3.3393(15) 3_445
Sb1 La3 3.4132(15) 7_556
Sb1 La3 3.4132(15) 7_546
Sb1 La1 3.5606(14) 3_445
Sb1 La1 3.5606(14) 3_455
Sb1 La1 3.5789(15) 7_546
Sb1 La1 3.5789(15) 7_556
O1 La1 2.391(11) 5_656
O1 La1 2.392(5) 3_445
O1 La1 2.392(5) 3_455
O2 La3 2.394(5) 7_546
O2 La3 2.394(5) 7_556
O2 La1 2.720(13) 5_656
O3 La2 2.403(7) 3_445
O3 La2 2.403(7) 3_455
O3 La3 2.442(13) 1_556
O3 La2 2.587(11) 5_657
