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_4126819
_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 Gd7.5 K22.5 O90)'
_chemical_formula_sum            'B15 Gd2.5 K7.5 O30'
_chemical_formula_weight         1328.71
_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                   13.265(6)
_cell_length_b                   13.265(8)
_cell_length_c                   15.282(14)
_cell_measurement_reflns_used    2148
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.22
_cell_volume                     2329(3)
_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 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4727
_diffrn_reflns_theta_full        27.4511
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    6.402
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0597 before and 0.0502 after correction.
The Ratio of minimum to maximum transmission is 0.8480.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.8418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1194.00
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.5766
_refine_diff_density_min         -0.6298
_refine_diff_density_rms         0.1103
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.039(18)
_refine_ls_d_res_high            0.7709
_refine_ls_d_res_low             9.1825
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0298
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0298
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+2.1597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0445
_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                1154
_reflns_number_total             1190
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            KGdBO.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     ' R 3 2"'
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               4126819
_olex2_refinement_description
;
1. Shared sites
{Gd2, K1}
2. Uiso/Uaniso restraints and constraints
Uanis(Gd2) = Uanis(K1)
3. Others
 Fixed Sof: Gd2(0.08333) K1(0.08333)
;
_olex2_submission_special_instructions 'No special instructions were received'