A synchrotron X-ray study of the electron density in Y~2~BaCuO~5~
Hsu, Rebekah M.; Maslen, Edward N.; Ishizawa, Nobuo; Acta Crystallographica Section B 52 (1996) 569–575; doi:10.1107/S0108768196000250

data_2101545
_publ_contact_author
;
     Rebekah Hsu
     Crystallography Centre
     University of Western Australia
     Nedlands, WA 6907
     Australia
;
_publ_contact_author_email       rh@crystal.uwa.edu.au
_publ_contact_author_fax         619_380_1118
_publ_contact_author_phone       619_380_2727
_publ_section_title
;
 A synchrotron X-ray study of the electron density in Y~2~BaCuO~5~
;
_journal_date_accepted           96-01-03
_journal_date_recd_electronic    95-07-17
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              569
_journal_page_last               575
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768196000250
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     Y2BaCuO5
_chemical_formula_sum            'Ba Cu O5 Y2'
_chemical_formula_weight         458.68
_chemical_name_systematic
;
 diyttrium_barium_copper(II)_pentoxide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000(7)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(7)
_cell_formula_units_Z            4
_cell_length_a                   12.1793(7)
_cell_length_b                   5.6591(5)
_cell_length_c                   7.1323(4)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293
_cell_measurement_theta_max      52.668
_cell_measurement_theta_min      39.510
_cell_volume                     491.59(6)
_computing_data_reduction        xtal_DIFDAT_SORTRF_ABSORB_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Tsukuba
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           xray_wiggler
_diffrn_radiation_wavelength     0.90000(10)
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_av_sigmaI/netI    .014
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16154
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         64.95
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    28.893
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Alcock_analytical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    6.197
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.0518(3)
_exptl_crystal_size_mid          0.0095(3)
_exptl_crystal_size_min          0.0034(3)
_refine_diff_density_max         1.504
_refine_diff_density_min         -5.234
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.087
_refine_ls_goodness_of_fit_obs   3.092
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     49
_refine_ls_number_reflns         2225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .02
_refine_ls_R_factor_obs          .02
_refine_ls_shift/esd_max         .00001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .02
_refine_ls_wR_factor_obs         .02
_reflns_number_observed          2225
_reflns_number_total             2415
_reflns_observed_criterion       F>\s(F)
_cod_data_source_file            as0699.cif
_cod_data_source_block           Y2BaCuO5
_cod_original_sg_symbol_Hall     -P_2ac_2n
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'Y2 Ba Cu O5'
_cod_database_code               2101545