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_2105794
_publ_section_title
;
 X-ray crystal structures of Al-doped (Y,Ca)Ba~2~Cu~3~O~7{-~<i>y</i>}
 whiskers
;
_journal_coeditor_code           BP5058
_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_sum            'Ba2 Ca0.07 Cu3 O6.85 Y0.93'
_chemical_formula_weight         660.39
_space_group_IT_number           47
_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_hydrogens   geom
_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                   3.8114(3)
_cell_length_b                   3.8712(3)
_cell_length_c                   11.6824(7)
_cell_measurement_temperature    293(2)
_cell_volume                     172.37(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1081
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         6.99
_exptl_absorpt_coefficient_mu    28.109
_exptl_crystal_density_diffrn    6.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             291
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.324
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                220
_reflns_number_total             234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5058sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pmmm
_cod_database_code               2105794
_cod_database_fobs_code          2105794