Cs<sub>2</sub>AlB<sub>5</sub>O<sub>10</sub>: a short-wavelength nonlinear optical crystal with moderate second harmonic generation response.
Baiheti, Tuohetijiang; Han, Shujuan; Jin, Wenqi; Yang, Zhihua; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 50 (2021) 822–825; doi:10.1039/d0dt04020g

data_7705960
_publ_section_title
;
 Cs<sub>2</sub>AlB<sub>5</sub>O<sub>10</sub>: a short-wavelength nonlinear
 optical crystal with moderate second harmonic generation response.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              822
_journal_page_last               825
_journal_paper_doi               10.1039/d0dt04020g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'Al B5 Cs2 O10'
_chemical_formula_weight         506.85
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-01-29 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.029(4)
_cell_length_b                   7.029(4)
_cell_length_c                   20.97(3)
_cell_measurement_reflns_used    664
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.04
_cell_measurement_theta_min      2.91
_cell_volume                     897.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5468
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    6.201
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4048
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.143
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0595P)^2^+3.3682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                936
_reflns_number_total             1338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt04020g2.cif
_cod_data_source_block           csalbof
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705960.cif.
;
_cod_original_cell_volume        897.3(13)
_cod_original_sg_symbol_H-M      'P3(1)21 '
_cod_original_formula_sum        Cs2AlB5O10
_cod_database_code               7705960