Refinement of La~1.5~Ba~1.5~Cu~3~O~7{-~<i>x</i>} from a Twinned Crystal
Hjorth, M.; Acta Crystallographica Section C 52 (1996) 1599–1601; doi:10.1107/S0108270196001692

data_2005100
_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~Cu~3~O~7{-~<i>x</i>} 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       \w/2\q-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/[\s^2^(Fo^2^)+(0.0410P)^2^+0.3168P] where P=(Fo^2^+2Fc^2^)/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