X-ray and neutron diffraction studies of flux and hydrothermally grown nonlinear optical material KBe2BO3F2
Sang, Yuanhua; Yu, Dehong; Avdeev, Maxim; Piltz, Ross; Sharma, Neeraj; Ye, Ning; Liu, Hong; Wang, Jiyang; CrystEngComm 14 (2012) 6079–; doi:10.1039/c2ce25828e

data_7214638
_publ_section_title
;
 X-ray and neutron diffraction studies of flux and hydrothermally grown
 nonlinear optical material KBe2BO3F2
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              6079
_journal_paper_doi               10.1039/c2ce25828e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'B Be2 F2 K O3'
_chemical_formula_weight         153.9
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(6)
_cell_angle_gamma                120.000(7)
_cell_formula_units_Z            6
_cell_length_a                   4.4201(4)
_cell_length_b                   4.4201(2)
_cell_length_c                   37.487(3)
_cell_measurement_reflns_used    2378
_cell_measurement_temperature    291.4
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      3.25
_cell_volume                     634.27(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_diffrn_ambient_temperature      291.4
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            3773
_diffrn_reflns_theta_full        28.94
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.4171
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.50
_refine_ls_goodness_of_fit_ref   2.39
_refine_ls_number_constraints    0
_refine_ls_number_parameters     16
_refine_ls_number_reflns         188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0277
_refine_ls_shift/su_mean         0.0080
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0417
_reflns_number_gt                169
_reflns_number_total             188
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c2ce25828e.txt
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-R 3;-2"c'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'B1 Be2 F2 K1 O3'
_cod_database_code               7214638