MBaYB<sub>6</sub>O<sub>12</sub> (M = Rb, Cs): two new rare-earth borates with large birefringence and short ultraviolet cutoff edges.
Chen, Xinglong; Zhang, Fangfang; Shi, Yunjing; Sun, Yanzhou; Yang, Zhihua; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 47 (2018) 750–757; doi:10.1039/c7dt04223j

data_7044910
_publ_section_title
;
 MBaYB<sub>6</sub>O<sub>12</sub> (M = Rb, Cs): two new rare-earth borates
 with large birefringence and short ultraviolet cutoff edges.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              750
_journal_page_last               757
_journal_paper_doi               10.1039/c7dt04223j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'B6 Ba Cs O12 Y'
_chemical_formula_weight         616.02
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-06 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.2879(4)
_cell_length_b                   7.2879(4)
_cell_length_c                   18.072(3)
_cell_measurement_reflns_used    1996
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      3.38
_cell_volume                     831.27(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2646
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    12.039
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0014(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   1.088
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         377
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0159
_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^)+(0.0196P)^2^+4.8664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                367
_reflns_number_total             377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt04223j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7044909--7044910.cif.'
_cod_original_cell_volume        831.26(13)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7044910