Chemical Cosubstitution-Oriented Design of Rare-Earth Borates as Potential Ultraviolet Nonlinear Optical Materials.
Mutailipu, Miriding; Xie, Zhiqing; Su, Xin; Zhang, Min; Wang, Ying; Yang, Zhihua; Janjua, Muhammad Ramzan Saeed Ashraf; Pan, Shilie; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b11263

data_4126814
_publ_section_title
;
 Chemical Cosubstitution-Oriented Design of Rare-Earth Borates as
 Potential Ultraviolet Nonlinear Optical Materials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b11263
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         '0.33(B45 K22.5 O90 Y7.5)'
_chemical_formula_sum            'B15 K7.5 O30 Y2.5'
_chemical_formula_weight         1160.35
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_audit_creation_date             2017-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.142(2)
_cell_length_b                   13.142(2)
_cell_length_c                   15.099(5)
_cell_measurement_reflns_used    702
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      3.10
_cell_volume                     2258.4(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4660
_diffrn_reflns_theta_full        27.5215
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    5.991
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7919
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0910 before and 0.0711 after correction.
The Ratio of minimum to maximum transmission is 0.7919.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.5535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1119.00
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.7616
_refine_diff_density_min         -1.0675
_refine_diff_density_rms         0.1576
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.024(14)
_refine_ls_d_res_high            0.7691
_refine_ls_d_res_low             9.0884
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0162
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0162
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+4.5430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.996
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                952
_reflns_number_total             1158
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            KYBO.cif
_cod_data_source_block           222
_cod_original_cell_volume        2258.3(9)
_cod_original_sg_symbol_Hall     ' R 3 2"'
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               4126814
_olex2_refinement_description
;
1. Shared sites
{Y2, K1}
2. Uiso/Uaniso restraints and constraints
Uanis(Y2) = Uanis(K1)
3. Others
 Fixed Sof: Y2(0.08333) K1(0.08333)
;
_olex2_submission_special_instructions 'No special instructions were received'