Nonlinear Optical Crystal Y~x~La~y~Sc~z~(BO~3~)~4~ (x + y + z = 4)
Ye, Ning; Stone-Sundberg, Jennifer L.; Hruschka, Michael A.; Aka, Gerard; Kong, Wei; Keszler, Douglas A.; Chemistry of Materials 17 (2005) 2687–2692; doi:10.1021/cm050090c

data_4000502
_publ_section_title
;
 Nonlinear Optical Crystal Y~x~La~y~Sc~z~(BO~3~)~4~ (x + y + z = 4)
;
_journal_coden_ASTM              CMATEX
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2687
_journal_page_last               2692
_journal_paper_doi               10.1021/cm050090c
_journal_volume                  17
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_sum            'B4 La0.72 O12 Sc2.71 Y0.57'
_chemical_formula_weight         507.78
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_audit_creation_date             2004-07-05T21:04:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.7739(10)
_cell_length_b                   9.7739(10)
_cell_length_c                   7.9456(14)
_cell_measurement_temperature    298(2)
_cell_volume                     657.34(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2574
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    9.257
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708.6
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.889
_refine_diff_density_min         -1.353
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.052(5)
_refine_ls_extinction_coef       0.0104(18)
_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   1.081
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.3707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                437
_reflns_number_total             437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm050090csi20050114_020153.cif
_cod_data_source_block           xl
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               4000502