#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005100.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005100
loop_
_publ_author_name
'Hjorth, M.'
_publ_contact_author
;Michael Hjorth
Department of Chemistry
Technical University of Denmark
DK-2800 Lyngby
Denmark
;
_publ_section_title
;
 Refinement of La~1.5~Ba~1.5~Cu₃O~7{-~x} from a Twinned
 Crystal
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1599
_journal_page_last               1601
_journal_paper_doi               10.1107/S0108270196001692
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'La1.5 Ba1.5 Cu3 O7-x'
_chemical_formula_sum            'Ba1.5 Cu3 La1.5 O6.66'
_chemical_formula_weight         711.55
_chemical_name_common            'Lanthanum barium copper oxide'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   3.911(2)
_cell_length_b                   3.911(2)
_cell_length_c                   11.7340(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      8.7
_cell_volume                     179.48(13)
_computing_data_reduction        'CADABS (Norrestam, 1976)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       ω/2θ-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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2116
_diffrn_reflns_theta_max         45.21
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.50
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.583
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.905
_refine_diff_density_min         -3.967
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         1333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.388
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_obs          0.0327
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0410P)²+0.3168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1135
_refine_ls_wR_factor_obs         0.0748
_reflns_number_observed          863
_reflns_number_total             1336
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1132.cif
_cod_data_source_block           labacu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.3168P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.3168P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Ba1.50 Cu3 La1.50 O6.66'
_cod_database_code               2005100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'y, x, z'
'-y, -x, z'
'y, -x, z'
'-y, x, z'
'-x, -y, -z'
'-x, y, z'
'x, -y, z'
'x, y, -z'
'-y, -x, -z'
'y, x, -z'
'-y, x, -z'
'y, -x, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Ba1 .75 .5000 .5000 .18479(5) .01299(12) Uani d SP Ba
La1 .25 .5000 .5000 .18479(5) .01299(12) Uani d SP La
La2 1 .5000 .5000 .5000 .00571(11) Uani d S La
Cu1 1 .0000 .0000 .0000 .0272(4) Uani d S Cu
Cu2 1 .0000 .0000 .34636(10) .00560(10) Uani d S Cu
O1 1 .0000 .0000 .1559(6) .049(4) Uani d S O
O2 1 .0000 .5000 .3650(3) .0087(6) Uani d S O
O3 .16(2) .030(16) .5000 .0000 .022(7) Uiso d SP O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ba1 O1 1_665 1_565 89.15(4) no
O1 Ba1 O1 1_665 1_655 89.15(4) no
O1 Ba1 O1 1_565 1_655 166.0(3) no
O1 Ba1 O1 1_665 . 166.0(3) no
O1 Ba1 O1 1_565 . 89.15(4) no
O1 Ba1 O1 1_655 . 89.15(4) no
O1 Ba1 O3 1_665 5 111.1(6) no
O1 Ba1 O3 1_565 5 111.1(6) no
O1 Ba1 O3 1_655 5 56.9(5) no
O1 Ba1 O3 . 5 56.9(5) no
O1 Ba1 O3 1_665 13_665 56.9(5) no
O1 Ba1 O3 1_565 13_665 56.9(5) no
O1 Ba1 O3 1_655 13_665 111.1(6) no
O1 Ba1 O3 . 13_665 111.1(6) no
O3 Ba1 O3 5 13_665 80.5(19) no
O1 Ba1 O3 1_665 9_665 56.9(5) no
O1 Ba1 O3 1_565 9_665 111.1(6) no
O1 Ba1 O3 1_655 9_665 56.9(5) no
O1 Ba1 O3 . 9_665 111.1(6) no
O3 Ba1 O3 5 9_665 54.4(11) no
O3 Ba1 O3 13_665 9_665 54.4(11) no
O1 Ba1 O3 1_665 . 111.1(6) no
O1 Ba1 O3 1_565 . 56.9(5) no
O1 Ba1 O3 1_655 . 111.1(6) no
O1 Ba1 O3 . . 56.9(5) no
O3 Ba1 O3 5 . 54.4(11) no
O3 Ba1 O3 13_665 . 54.4(11) no
O3 Ba1 O3 9_665 . 80.5(19) no
O1 Ba1 O2 1_665 5_565 67.22(13) no
O1 Ba1 O2 1_565 5_565 67.22(13) no
O1 Ba1 O2 1_655 5_565 124.47(13) no
O1 Ba1 O2 . 5_565 124.47(13) no
O3 Ba1 O2 5 5_565 177.5(9) no
O3 Ba1 O2 13_665 5_565 97.0(9) no
O3 Ba1 O2 9_665 5_565 124.1(5) no
O3 Ba1 O2 . 5_565 124.1(5) no
O1 Ba1 O2 1_665 1_655 67.22(13) no
O1 Ba1 O2 1_565 1_655 124.47(13) no
O1 Ba1 O2 1_655 1_655 67.22(13) no
O1 Ba1 O2 . 1_655 124.47(13) no
O3 Ba1 O2 5 1_655 124.1(5) no
O3 Ba1 O2 13_665 1_655 124.1(5) no
O3 Ba1 O2 9_665 1_655 97.0(9) no
O3 Ba1 O2 . 1_655 177.5(9) no
O2 Ba1 O2 5_565 1_655 57.39(7) no
O1 Ba1 O2 1_665 5 124.47(13) no
O1 Ba1 O2 1_565 5 124.47(13) no
O1 Ba1 O2 1_655 5 67.22(13) no
O1 Ba1 O2 . 5 67.22(13) no
O3 Ba1 O2 5 5 97.0(9) no
O3 Ba1 O2 13_665 5 177.5(9) no
O3 Ba1 O2 9_665 5 124.1(5) no
O3 Ba1 O2 . 5 124.1(5) no
O2 Ba1 O2 5_565 5 85.54(11) no
O2 Ba1 O2 1_655 5 57.39(7) no
O1 Ba1 O2 1_665 . 124.47(13) no
O1 Ba1 O2 1_565 . 67.22(13) no
O1 Ba1 O2 1_655 . 124.47(13) no
O1 Ba1 O2 . . 67.22(13) no
O3 Ba1 O2 5 . 124.1(5) no
O3 Ba1 O2 13_665 . 124.1(5) no
O3 Ba1 O2 9_665 . 177.5(9) no
O3 Ba1 O2 . . 97.0(9) no
O2 Ba1 O2 5_565 . 57.39(7) no
O2 Ba1 O2 1_655 . 85.53(11) no
O2 Ba1 O2 5 . 57.39(7) no
O2 La2 O2 . 13_666 113.35(8) no
O2 La2 O2 . 5 66.65(8) no
O2 La2 O2 13_666 5 180.0 no
O2 La2 O2 . 9_666 180.0 no
O2 La2 O2 13_666 9_666 66.65(8) no
O2 La2 O2 5 9_666 113.35(8) no
O2 La2 O2 . 13_656 113.35(8) no
O2 La2 O2 13_666 13_656 101.96(14) no
O2 La2 O2 5 13_656 78.04(14) no
O2 La2 O2 9_666 13_656 66.65(8) no
O2 La2 O2 . 5_565 66.65(8) no
O2 La2 O2 13_666 5_565 78.04(14) no
O2 La2 O2 5 5_565 101.96(14) no
O2 La2 O2 9_666 5_565 113.35(8) no
O2 La2 O2 13_656 5_565 180.0 no
O2 La2 O2 . 9_566 78.04(14) no
O2 La2 O2 13_666 9_566 66.65(8) no
O2 La2 O2 5 9_566 113.35(8) no
O2 La2 O2 9_666 9_566 101.96(14) no
O2 La2 O2 13_656 9_566 66.65(8) no
O2 La2 O2 5_565 9_566 113.35(8) no
O2 La2 O2 . 1_655 101.96(14) no
O2 La2 O2 13_666 1_655 113.35(8) no
O2 La2 O2 5 1_655 66.65(8) no
O2 La2 O2 9_666 1_655 78.04(14) no
O2 La2 O2 13_656 1_655 113.35(8) no
O2 La2 O2 5_565 1_655 66.65(8) no
O2 La2 O2 9_566 1_655 180.0 no
O1 Cu1 O1 9 . 180.0 no
O1 Cu1 O3 9 . 90.0 no
O1 Cu1 O3 . . 90.0 no
O1 Cu1 O3 9 13 90.0 no
O1 Cu1 O3 . 13 90.0 no
O3 Cu1 O3 . 13 97.(4) no
O1 Cu1 O3 9 5 90.0 no
O1 Cu1 O3 . 5 90.0 no
O3 Cu1 O3 . 5 83.(4) no
O3 Cu1 O3 13 5 180.0 no
O1 Cu1 O3 9 9 90.0 no
O1 Cu1 O3 . 9 90.0 no
O3 Cu1 O3 . 9 180.000(4) no
O3 Cu1 O3 13 9 83.(4) no
O3 Cu1 O3 5 9 97.(4) no
O1 Cu1 O3 9 13_655 90.0 no
O1 Cu1 O3 . 13_655 90.0 no
O3 Cu1 O3 . 13_655 90.0 no
O3 Cu1 O3 13 13_655 173.(4) no
O3 Cu1 O3 5 13_655 7.(4) no
O3 Cu1 O3 9 13_655 90.000(4) no
O1 Cu1 O3 9 5_455 90.0 no
O1 Cu1 O3 . 5_455 90.0 no
O3 Cu1 O3 . 5_455 90.000(4) no
O3 Cu1 O3 13 5_455 7.(4) no
O3 Cu1 O3 5 5_455 173.(4) no
O3 Cu1 O3 9 5_455 90.0 no
O3 Cu1 O3 13_655 5_455 180.0 no
O1 Cu1 O3 9 9_565 90.0 no
O1 Cu1 O3 . 9_565 90.0 no
O3 Cu1 O3 . 9_565 7.(4) no
O3 Cu1 O3 13 9_565 90.0 no
O3 Cu1 O3 5 9_565 90.000(4) no
O3 Cu1 O3 9 9_565 173.(4) no
O3 Cu1 O3 13_655 9_565 97.(4) no
O3 Cu1 O3 5_455 9_565 83.(4) no
O1 Cu1 O3 9 1_545 90.0 no
O1 Cu1 O3 . 1_545 90.0 no
O3 Cu1 O3 . 1_545 173.(4) no
O3 Cu1 O3 13 1_545 90.0 no
O3 Cu1 O3 5 1_545 90.0 no
O3 Cu1 O3 9 1_545 7.(4) no
O3 Cu1 O3 13_655 1_545 83.(4) no
O3 Cu1 O3 5_455 1_545 97.(4) no
O3 Cu1 O3 9_565 1_545 180.0 no
O2 Cu2 O2 5 5_455 167.3(2) no
O2 Cu2 O2 5 1_545 89.30(3) no
O2 Cu2 O2 5_455 1_545 89.30(3) no
O2 Cu2 O2 5 . 89.30(3) no
O2 Cu2 O2 5_455 . 89.30(3) no
O2 Cu2 O2 1_545 . 167.3(2) no
O2 Cu2 O1 5 . 96.37(12) no
O2 Cu2 O1 5_455 . 96.37(12) no
O2 Cu2 O1 1_545 . 96.37(12) no
O2 Cu2 O1 . . 96.37(12) no
Cu1 O1 Cu2 . . 180.0 no
Cu1 O1 Ba1 . . 96.99(15) no
Cu2 O1 Ba1 . . 83.01(15) no
Cu1 O1 Ba1 . 1_445 96.99(15) no
Cu2 O1 Ba1 . 1_445 83.01(15) no
Ba1 O1 Ba1 . 1_445 166.0(3) no
Cu1 O1 Ba1 . 1_455 96.99(15) no
Cu2 O1 Ba1 . 1_455 83.01(15) no
Ba1 O1 Ba1 . 1_455 89.15(4) no
Ba1 O1 Ba1 1_445 1_455 89.15(4) no
Cu1 O1 Ba1 . 1_545 96.99(15) no
Cu2 O1 Ba1 . 1_545 83.01(15) no
Ba1 O1 Ba1 . 1_545 89.15(4) no
Ba1 O1 Ba1 1_445 1_545 89.15(4) no
Ba1 O1 Ba1 1_455 1_545 166.0(3) no
Cu2 O2 Cu2 . 1_565 167.3(2) no
Cu2 O2 La2 . . 94.00(7) no
Cu2 O2 La2 1_565 . 94.00(7) no
Cu2 O2 La2 . 1_455 94.00(7) no
Cu2 O2 La2 1_565 1_455 94.00(7) no
La2 O2 La2 . 1_455 101.96(14) no
Cu2 O2 Ba1 . 1_455 85.33(9) no
Cu2 O2 Ba1 1_565 1_455 85.33(9) no
La2 O2 Ba1 . 1_455 171.79(13) no
La2 O2 Ba1 1_455 1_455 86.25(3) no
Cu2 O2 Ba1 . . 85.33(9) no
Cu2 O2 Ba1 1_565 . 85.33(9) no
La2 O2 Ba1 . . 86.25(3) no
La2 O2 Ba1 1_455 . 171.79(13) no
Ba1 O2 Ba1 1_455 . 85.54(11) no
O3 O3 Cu1 9_565 . 86.5(18) no
O3 O3 Cu1 9_565 1_565 86.5(18) no
Cu1 O3 Cu1 . 1_565 173.(4) no
O3 O3 Ba1 9_565 . 130.3(9) no
Cu1 O3 Ba1 . . 92.3(11) no
Cu1 O3 Ba1 1_565 . 92.3(11) no
O3 O3 Ba1 9_565 9_665 130.3(9) no
Cu1 O3 Ba1 . 9_665 92.3(11) no
Cu1 O3 Ba1 1_565 9_665 92.3(11) no
Ba1 O3 Ba1 . 9_665 99.5(19) no
O3 O3 Ba1 9_565 9_565 46.3(8) no
Cu1 O3 Ba1 . 9_565 87.6(13) no
Cu1 O3 Ba1 1_565 9_565 87.6(13) no
Ba1 O3 Ba1 . 9_565 176.5(18) no
Ba1 O3 Ba1 9_665 9_565 84.00(10) no
O3 O3 Ba1 9_565 1_455 46.3(8) no
Cu1 O3 Ba1 . 1_455 87.6(13) no
Cu1 O3 Ba1 1_565 1_455 87.6(13) no
Ba1 O3 Ba1 . 1_455 84.00(10) no
Ba1 O3 Ba1 9_665 1_455 176.5(18) no
Ba1 O3 Ba1 9_565 1_455 92.5(17) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 O1 1_665 2.786(2) no
Ba1 O1 1_565 2.786(2) no
Ba1 O1 1_655 2.786(2) no
Ba1 O1 . 2.786(2) yes
Ba1 O3 5 2.84(4) no
Ba1 O3 13_665 2.84(4) no
Ba1 O3 9_665 2.84(4) no
Ba1 O3 . 2.84(4) yes
Ba1 O2 5_565 2.880(3) no
Ba1 O2 1_655 2.880(3) no
Ba1 O2 5 2.880(3) no
Ba1 O2 . 2.880(3) yes
La2 O2 . 2.517(3) yes
La2 O2 13_666 2.517(3) no
La2 O2 5 2.517(3) no
La2 O2 9_666 2.517(3) no
La2 O2 13_656 2.517(3) no
La2 O2 5_565 2.517(3) no
La2 O2 9_566 2.517(3) no
La2 O2 1_655 2.517(3) no
Cu1 O1 9 1.829(7) no
Cu1 O1 . 1.829(7) yes
Cu1 O3 . 1.959(4) yes
Cu1 O3 13 1.959(4) no
Cu1 O3 5 1.959(4) no
Cu1 O3 9 1.959(4) no
Cu1 O3 13_655 1.959(4) no
Cu1 O3 5_455 1.959(4) no
Cu1 O3 9_565 1.959(4) no
Cu1 O3 1_545 1.959(4) no
Cu2 O2 5 1.9676(11) no
Cu2 O2 5_455 1.9676(11) no
Cu2 O2 1_545 1.9676(11) no
Cu2 O2 . 1.9676(11) yes
Cu2 O1 . 2.235(7) yes
O1 Ba1 1_445 2.786(2) no
O1 Ba1 1_455 2.786(2) no
O1 Ba1 1_545 2.786(2) no
O2 Cu2 1_565 1.9676(11) no
O2 La2 1_455 2.517(3) no
O2 Ba1 1_455 2.880(3) no
O3 O3 9_565 0.24(12) no
O3 Cu1 1_565 1.959(4) no
O3 Ba1 9_665 2.84(4) no
O3 Ba1 9_565 3.00(4) no
O3 Ba1 1_455 3.00(4) no
