X-ray crystal structures of Al-doped (Y,Ca)Ba~2~Cu~3~O~7{-~<i>y</i>} whiskers
Bertolotti, Federica; Calore, Leandro; Gervasio, Giuliana; Agostino, Angelo; Truccato, Marco; Operti, Lorenza; Acta Crystallographica Section B 70 (2014) 236–242; doi:10.1107/S2052520613029351

data_2105796
_publ_section_title
;
 X-ray crystal structures of Al-doped (Y,Ca)Ba~2~Cu~3~O~7{-~<i>y</i>}
 whiskers
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              236
_journal_page_last               242
_journal_paper_doi               10.1107/S2052520613029351
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety
'Cu2 O5.92 Y0.88, 0.84(O), 1.93(Ba), 0.69(Cu),2.12(Ca0.04)'
_chemical_formula_sum            'Al0.3 Ba1.92 Ca0.2 Cu2.7 O6.76 Y0.88'
_chemical_formula_weight         639.18
_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'
_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            1
_cell_length_a                   3.8595(2)
_cell_length_b                   3.8595(2)
_cell_length_c                   11.6456(8)
_cell_measurement_reflns_used    2189
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6803
_cell_measurement_theta_min      6.3294
_cell_volume                     173.470(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3659
_diffrn_reflns_theta_full        32.75
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         6.34
_exptl_absorpt_coefficient_mu    26.376
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    6.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             282.7
_exptl_crystal_size_max          0.2393
_exptl_crystal_size_mid          0.0389
_exptl_crystal_size_min          0.0168
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.381
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0158
_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/[\s^2^(Fo^2^)+(0.0150P)^2^+0.1870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0387
_reflns_number_gt                228
_reflns_number_total             244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5058sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        173.47(2)
_cod_original_formula_sum        'Al0.30 Ba1.92 Ca0.20 Cu2.70 O6.76 Y0.88'
_cod_database_code               2105796
_cod_database_fobs_code          2105796