Cd4REO(BO3)3 (RE = Sm, Eu, Tb): three new cadmium–rare earth oxyborates with both good NLO and luminescence properties
Cao, Ming-Yang; Hu, Chun-Li; Chen, Peng-Fei; Wang, Qian; Li, Bing-Xuan; Lin, Yuan; Mao, Jiang-Gao; CrystEngComm  (2022) –; doi:10.1039/D2CE00080F

data_7244568
_publ_section_title
;
 Cd4REO(BO3)3 (RE = Sm, Eu, Tb): three new cadmium--rare earth oxyborates
 with both good NLO and luminescence properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00080F
_journal_year                    2022
_chemical_formula_moiety         '0.5(B6 Cd8 O20 Sm2)'
_chemical_formula_sum            'B3 Cd4 O10 Sm'
_chemical_formula_weight         792.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-09-29
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2022-01-03 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.208(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9798(8)
_cell_length_b                   15.7654(16)
_cell_length_c                   3.5051(4)
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7950
_cell_measurement_theta_min      2.8550
_cell_volume                     433.98(8)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3875
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.898
_exptl_absorpt_coefficient_mu    16.344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    6.064
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.490
_refine_diff_density_min         -1.956
_refine_diff_density_rms         0.276
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_extinction_coef       0.0105(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         997
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+10.5974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                983
_reflns_number_total             997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00080f1.cif
_cod_data_source_block           Cd4SmO(BO3)3
_cod_database_code               7244568
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.084
_shelx_estimated_absorpt_t_min   0.045
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.85(4)
 0.15(4)
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(B1) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
;
_shelx_res_checksum              36712
_shelx_hkl_checksum              70227
_olex2_submission_special_instructions 'No special instructions were received'