Syntheses, Thermal Stability, and Structure Determination of the Novel Isostructural RBa3B9O18 (R = Y, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb)
X. Z. Li; C. Wang; X. L. Chen; H. Li; L. S. Jia; L. Wu; Y. X. Du; Y. P. Xu; Inorganic Chemistry 43 (2004) 8555–8560; doi:10.1021/ic049710m

data_4312301
_publ_section_title
;
 Syntheses, Thermal Stability, and Structure Determination of the Novel
 Isostructural RBa3B9O18 (R = Y, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm,
 Yb)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8555
_journal_page_last               8560
_journal_paper_doi               10.1021/ic049710m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'B9 Ba3 O18 Y'
_chemical_formula_weight         886.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/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                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.1761(6)
_cell_length_b                   7.1761(6)
_cell_length_c                   16.966(2)
_cell_measurement_reflns_used    7192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      3.3
_cell_volume                     756.64(13)
_computing_cell_refinement       'Bruker XSCANS(Bruker,1997)'
_computing_data_collection       'Bruker XSCANS(Bruker,1997)'
_computing_data_reduction        'Bruker XSCANS(Bruker,1997)'
_computing_molecular_graphics    'BALLS & STICKS(Kang & Ozawa, 2002)'
_computing_publication_material  'Bruker SHELXL97(Sheldrick, 1997)'
_computing_structure_refinement  'Bruker SHELXL97(Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXL97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15\\times15microns
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker Smart APEX-CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7174
_diffrn_reflns_theta_full        33.57
_diffrn_reflns_theta_max         33.57
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    11.601
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         10.015
_refine_diff_density_min         -11.041
_refine_diff_density_rms         0.448
_refine_ls_extinction_coef       0.0013(6)
_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   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0337P)^2^+22.6787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                884
_reflns_number_total             1006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049710msi20040620_033910.cif
_cod_data_source_block           ybbo91
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        756.62(13)
_cod_database_code               4312301