A novel UV nonlinear optical crystal material: K21Yb8B45O90
Feng, Kai; Yin, Wenlong; Hao, Wenyu; Yao, Jiyong; Wu, Yicheng; CrystEngComm 15 (2013) 5064–; doi:10.1039/c3ce40545a

data_7215134
_publ_section_title
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 A novel UV nonlinear optical crystal material: K21Yb8B45O90
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5064
_journal_paper_doi               10.1039/c3ce40545a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'B45 K21 O90 Yb8'
_chemical_formula_weight         4131.87
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   13.2068(19)
_cell_length_b                   13.2068(19)
_cell_length_c                   14.760(3)
_cell_measurement_reflns_used    3324
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.4816
_cell_measurement_theta_min      3.0850
_cell_volume                     2229.5(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5127
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    9.422
_exptl_absorpt_correction_T_max  0.2
_exptl_absorpt_correction_T_min  0.1
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.4450
_exptl_crystal_size_mid          0.3350
_exptl_crystal_size_min          0.3100
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.049(14)
_refine_ls_extinction_coef       0.00425(11)
_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   0.953
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1016
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                956
_reflns_number_total             1016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40545a.cif
_cod_data_source_block           r3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      R32
_cod_database_code               7215134