Lithium potassium borate and lithium rubidium borate: new non-linear optical crystals
Ono, Yasuhiro; Nakaya, Michiko; Kajitani, Tsuyoshi; Sugawara, Tamotsu; Watanabe, Noriko; Shiraishi, Hiroyuki; Komatsu, Ryuichi; Acta Crystallographica Section C 56 (2000) 1413–1415; doi:10.1107/S0108270100013445

data_2011597
_publ_section_title
;
 Lithium potassium borate and lithium rubidium borate: new non-linear
 optical crystals
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1413
_journal_page_last               1415
_journal_paper_doi               10.1107/S0108270100013445
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'Li Rb B4 O7'
_chemical_formula_sum            'B4 Li O7 Rb'
_chemical_formula_weight         247.65
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.6257(12)
_cell_length_b                   11.2576(13)
_cell_length_c                   12.8531(15)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.27
_cell_measurement_theta_min      12.28
_cell_volume                     1248.1(3)
_diffrn_measured_fraction_theta_full .886
_diffrn_measured_fraction_theta_max .886
_diffrn_measurement_device_type  'RIGAKU AFC-5R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0924
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13091
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.920
_exptl_absorpt_correction_T_max  .255
_exptl_absorpt_correction_T_min  .184
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'International Tables for X-ray Crystallography Vol.II, Table 5.3.6B'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_meas      2.63
_exptl_crystal_density_method    'Archemedes method'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             928
_exptl_crystal_size_rad          .155
_refine_diff_density_max         .982
_refine_diff_density_min         -.645
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .002(11)
_refine_ls_extinction_coef       .0237(8)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3090
_refine_ls_R_factor_gt           .0500
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0140P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0754
_reflns_number_gt                3090
_reflns_number_total             3597
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            br1301.cif
_cod_data_source_block           LRB4
_cod_database_code               2011597
_cod_database_fobs_code          2011597