Caesium Lithium Borate: a New Nonlinear Optical Crystal
Sasaki, T.; Mori, Y.; Kuroda, I.; Nakajima, S.; Yamaguchi, K.; Watanabe, S.; Nakai, S.; Acta Crystallographica Section C 51 (1995) 2222–2224; doi:10.1107/S0108270195005798

data_2004174
_publ_section_title
;
 Caesium Lithium Borate: a New Nonlinear Optical Crystal
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2222
_journal_page_last               2224
_journal_paper_doi               10.1107/S0108270195005798
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'B6 Cs Li O10'
_chemical_formula_weight         364.7
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.494(1)
_cell_length_b                   10.494(1)
_cell_length_c                   8.939(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      23.5
_cell_volume                     984.4(3)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2520
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.461
_exptl_crystal_description       Sphere
_exptl_crystal_size_rad          0.31
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.33
_refine_ls_extinction_coef       5.625x10^6^
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   2.37
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     43
_refine_ls_number_reflns         722
_refine_ls_R_factor_obs          0.023
_refine_ls_shift/esd_max         0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          1260
_reflns_number_total             2463
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            oh1076.cif
_cod_data_source_block           oh1076a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        984.4
_cod_original_formula_sum        'Cs Li B6 O10'
_cod_database_code               2004174