CsAlB3O6F: a beryllium-free deep-ultraviolet nonlinear optical material with enhanced thermal stability
Liu, Hongkun; Wang, Ying; Zhang, Bingbing; Yang, Zhihua; Pan, Shilie; Chemical Science 11 (2020) 694–698; doi:10.1039/C9SC04862F

data_1552754
_publ_section_title
;
 CsAlB3O6F: a beryllium-free deep-ultraviolet nonlinear optical material
 with enhanced thermal stability
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              694
_journal_page_last               698
_journal_paper_doi               10.1039/C9SC04862F
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Al B3 Cs F O6'
_chemical_formula_sum            'Al B3 Cs F O6'
_chemical_formula_weight         307.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-30 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.064(3)
_cell_length_b                   11.970(4)
_cell_length_c                   7.036(3)
_cell_measurement_reflns_used    1181
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      3.36
_cell_volume                     679.2(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4407
_diffrn_reflns_point_group_measured_fraction_full 0.780
_diffrn_reflns_point_group_measured_fraction_max 0.765
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         3.046
_exptl_absorpt_coefficient_mu    5.580
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0849 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.6774. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.005
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1186
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.414
_reflns_Friedel_fraction_full    0.516
_reflns_Friedel_fraction_max     0.487
_reflns_number_gt                900
_reflns_number_total             1186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04862f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 1552754.cif.

 Adding full bibliography for 1552754.cif.
;
_cod_database_code               1552754
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              15791
_olex2_submission_special_instructions 'No special instructions were received'