True Composition and Structure of Hexagonal "YAlO3", Actually Y3Al3O8CO3.
Li, Jun; Smith, Andrew E.; Jiang, Peng; Stalick, Judith K.; Sleight, Arthur W.; Subramanian, M. A.; Inorganic chemistry 54 (2015) 837–844; doi:10.1021/ic502027k

data_4341423
_publ_section_title
;
 True Composition and Structure of Hexagonal &quot;YAlO3&quot;, Actually
 Y3Al3O8CO3.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              837
_journal_page_last               844
_journal_paper_doi               10.1021/ic502027k
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C0.33 Al O3.66 Y'
_chemical_formula_weight         178.50
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_date             2014-08-13T20:41
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-08-13T20:41  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   3.6798(1)
_cell_length_b                   3.6798(1)
_cell_length_c                   10.496(1)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      80.00
_cell_measurement_theta_min      5.0
_cell_volume                     123.084(13)
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'NIST BT-1 High Resolution Powder Diffractometer'
_diffrn_measurement_method       'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_monochromator  Cu(311)
_diffrn_radiation_source         Spallation
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.5402(2)
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4037
_diffrn_reflns_theta_full        83.875
_diffrn_reflns_theta_max         80.00
_diffrn_standards_decay_%        60
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  10
_diffrn_standards_number         4037
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_T_max  0.0210
_exptl_absorpt_correction_T_min  0.0208
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   IUCr
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.816
_exptl_crystal_density_meas      ?
_exptl_crystal_description       powder
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_pd_block_id                     2014-08-13T20:41|Y3AL3O8CO3|Jun_Li|Overall
_pd_phase_name                   'Y3Al3O8CO3 NIST neutron r.t.'
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.205
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         3137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+12.3806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0294
_refine_ls_wR_factor_ref         0.0303
_reflns_number_gt                3137
_reflns_number_total             3137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502027k_si_002.cif
_cod_data_source_block           Y3AL3O8CO3_25C_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (19
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (12
times).

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

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 

 Adding full bibliography for 4341423--4341424.cif.
;
_cod_original_cell_volume        123.08(1)
_cod_original_formula_sum        'C0.33 Al1.00 O3.66 Y'
_cod_database_code               4341423
_diffrn_reflns_2theta_min        10.00
_diffrn_reflns_2theta_max        160.00