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_2105795
_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
'Al0.06 Cu2.94 O6 Y0.94, 0.81(O), 2(Ba), 0.06(Ca)'
_chemical_formula_sum            'Al0.06 Ba2 Ca0.06 Cu2.94 O6.81 Y0.94'
_chemical_formula_weight         657.80
_space_group_IT_number           47
_space_group_name_Hall           '-P 2 2'
_space_group_name_H-M_alt        'P m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P 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                   3.8380(2)
_cell_length_b                   3.8735(2)
_cell_length_c                   11.6947(5)
_cell_measurement_reflns_used    1360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4138
_cell_measurement_theta_min      6.3052
_cell_volume                     173.859(15)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1677
_diffrn_reflns_theta_full        30.48
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         6.32
_exptl_absorpt_coefficient_mu    27.772
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    6.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.2053
_exptl_crystal_size_mid          0.0348
_exptl_crystal_size_min          0.0161
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.860
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0182
_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^)+(0.0361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                337
_reflns_number_total             353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5058sup1.cif
_cod_data_source_block           2
_cod_database_code               2105795
_cod_database_fobs_code          2105795