A Deep-Ultraviolet Nonlinear Optical Crystal: Strontium Beryllium Borate Fluoride with Planar Be(O/F)3Groups
Yu, Na; Wang, Shichao; Ye, Ning; Liang, Fei; Lin, Zheshuai; Luo, Min; Poeppelmeier, Kenneth R.; Chemistry of Materials 28 (2016) 4563–; doi:10.1021/acs.chemmater.6b01111

data_4002674
_publ_section_title
;
 A Deep-Ultraviolet Nonlinear Optical Crystal: Strontium Beryllium Borate
 Fluoride with Planar Be(O/F)3Groups
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4563
_journal_paper_doi               10.1021/acs.chemmater.6b01111
_journal_volume                  28
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'Be2  B5  O12  F1  Sr3'
_chemical_formula_sum            'B5 Be2 F O12 Sr3'
_chemical_formula_weight         545.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.3179(11)
_cell_length_b                   10.3179(11)
_cell_length_c                   8.3958(13)
_cell_measurement_reflns_used    367
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3833
_cell_measurement_theta_min      3.3294
_cell_measurement_wavelength     0.71073
_cell_volume                     774.06(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0617
_diffrn_orient_matrix_UB_12      -0.0760
_diffrn_orient_matrix_UB_13      0.0542
_diffrn_orient_matrix_UB_21      -0.0817
_diffrn_orient_matrix_UB_22      -0.0545
_diffrn_orient_matrix_UB_23      -0.0538
_diffrn_orient_matrix_UB_31      0.0773
_diffrn_orient_matrix_UB_32      -0.0850
_diffrn_orient_matrix_UB_33      -0.0313
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2060
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    15.535
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5035
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 226 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     48
_refine_ls_number_reflns         466
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0184P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.037
_refine_ls_wR_factor_ref         0.037
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                464
_reflns_number_total             466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b01111_si_002.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        774.1(2)
_cod_original_formula_sum        'Be2  B5  O12  F1  Sr3'
_cod_database_code               4002674