Beryllium-Free Rb3Al3B3O10F with Reinforced Interlayer Bonding as a Deep-Ultraviolet Nonlinear Optical Crystal.
Zhao, Sangen; Gong, Pifu; Luo, Siyang; Liu, Sijie; Li, Lina; Asghar, Muhammad Adnan; Khan, Tariq; Hong, Maochun; Lin, Zheshuai; Luo, Junhua; Journal of the American Chemical Society 137 (2015) 2207–2210; doi:10.1021/ja5128314

data_4123413
_publ_section_title
;
 Beryllium-Free Rb3Al3B3O10F with Reinforced Interlayer Bonding as a
 Deep-Ultraviolet Nonlinear Optical Crystal.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2207
_journal_page_last               2210
_journal_paper_doi               10.1021/ja5128314
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'Al3 B3 F O10 Rb3'
_chemical_formula_weight         548.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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            2
_cell_length_a                   8.6819(5)
_cell_length_b                   8.6819(5)
_cell_length_c                   8.7423(7)
_cell_measurement_temperature    100(2)
_cell_volume                     570.67(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2407
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    13.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49596
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_density_diffrn    3.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         691
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0275P)^2^+5.3746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                679
_reflns_number_total             691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5128314_si_002.cif
_cod_data_source_block           e:\rabf\rabffi~1\ok\p31pabs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4123413.cif.
;
_cod_original_sg_symbol_H-M      P31c
_cod_database_code               4123413