YBa(Cu~1.10~Co~0.90~)O~5~, Prepared from YBa~2~Cu~3~O~7~
Gainsford, Graeme J.; Tallon, J. L.; Lin, C.T.; Acta Crystallographica Section C 53 (1997) 1729–1730; doi:10.1107/S0108270197010743

data_2006890
_publ_contact_author
; Dr Graeme J. Gainsford
 Industrial Research Limited
 PO Box 31-310
 Lower Hutt
 New Zealand
;
_publ_section_title
;
 YBa(Cu~1.10~Co~0.90~)O~5~, Prepared from YBa~2~Cu~3~O~7~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1729
_journal_page_last               1730
_journal_paper_doi               10.1107/S0108270197010743
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Y Ba (Cu1.10 Co0.90) O5'
_chemical_formula_moiety         'Ba Co0.904 Cu1.096 O5 Y'
_chemical_formula_structural     'Ba Co0.904 Cu1.096 O5 Y'
_chemical_formula_sum            'Ba Co0.9 Cu1.1 O5 Y'
_chemical_formula_weight         429.18
_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'
_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                   3.8827(10)
_cell_length_b                   3.8827(10)
_cell_length_c                   7.546(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      21
_cell_volume                     113.76(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'XSCANS and SHELXTL (Sheldrick, 1984)'
_computing_molecular_graphics    'STRUPLO (Fischer et al., 1990)'
_computing_publication_material  'CIFTAB SHELXL93'
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      124(2)
_diffrn_measurement_device       'Siemens  P4 4-circle diffractometer'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            682
_diffrn_reflns_theta_max         39.9
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    29.4
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Sheldrick, 1984)'
_exptl_crystal_colour            'lustrous black'
_exptl_crystal_density_diffrn    6.265
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             191
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.093
_refine_diff_density_min         -3.083
_refine_ls_extinction_coef       0.061(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.316
_refine_ls_goodness_of_fit_obs   1.339
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         254
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.313
_refine_ls_restrained_S_obs      1.336
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_obs          .0280
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0088P] where
 P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0641
_refine_ls_wR_factor_obs         .0640
_reflns_number_observed          245
_reflns_number_total             254
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1169.cif
_cod_data_source_block           '[Co112]shelxl'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (39
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (39
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (223
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        113.75(5)
_cod_original_formula_sum        'Ba Co0.90 Cu1.10 O5 Y'
_cod_database_code               2006890