Linear and nonlinear optical susceptibilities and the hyperpolarizability of borate LiBaB9O15 single-crystal: theory and experiment.
Reshak, A. H.; Chen, Xuean; Auluck, S.; Kamarudin, H.; Chyský, Jan; Wojciechowski, A.; Kityk, I. V.; The journal of physical chemistry. B 117 (2013) 14141–14150; doi:10.1021/jp4077905

data_1516019
_publ_section_title
;
 Linear and nonlinear optical susceptibilities and the hyperpolarizability
 of borate LiBaB9O15 single-crystal: theory and experiment.
;
_journal_issue                   45
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              14141
_journal_page_last               14150
_journal_paper_doi               10.1021/jp4077905
_journal_volume                  117
_journal_year                    2013
_chemical_formula_moiety         'B9 O15, 3(Ba0.33), 3(Li0.33)'
_chemical_formula_sum            'B9 Ba Li O15'
_chemical_formula_weight         481.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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            6
_cell_length_a                   10.9730(10)
_cell_length_b                   10.9730(10)
_cell_length_c                   17.049(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      22.38
_cell_volume                     1777.8(3)
_computing_cell_refinement       'RIGAKU/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1994)'
_computing_data_reduction        'RIGAKU/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       '2\q - \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1100
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0.85
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.442
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Kopfman & Huber, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(8)
_refine_ls_extinction_coef       0.00144(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   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         588
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0128P)^2^+1.9024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0354
_reflns_number_gt                541
_reflns_number_total             588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp4077905_si_001.cif
_cod_data_source_block           LiBaB9O15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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      'R 3 c'
_cod_database_code               1516019