BaBe2BO3F3: A KBBF-Type Deep-Ultraviolet Nonlinear Optical Material with Reinforced [Be2BO3F2]∞ Layers and Short Phase-Matching Wavelength
Guo, Shu; Jiang, Xingxing; Liu, Lijuan; Xia, Mingjun; Fang, Zhi; Wang, Xiaoyang; Lin, Zheshuai; Chen, Chuangtian; Chemistry of Materials 28 (2016) 8871–; doi:10.1021/acs.chemmater.6b04403

data_4003330
_publ_section_title
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 BaBe2BO3F3: A KBBF-Type Deep-Ultraviolet Nonlinear Optical Material with
 Reinforced [Be2BO3F2]\\infty Layers and Short Phase-Matching Wavelength
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_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8871
_journal_paper_doi               10.1021/acs.chemmater.6b04403
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'B O3, 3(F), Ba, 2(Be)'
_chemical_formula_sum            'B Ba Be2 F3 O3'
_chemical_formula_weight         271.16
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   constr
_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            6
_cell_length_a                   7.6279(11)
_cell_length_b                   7.6279(11)
_cell_length_c                   13.990(3)
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      31.4507
_cell_measurement_theta_min      2.9121
_cell_volume                     705.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       dtprofit.ref
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7147
_diffrn_reflns_theta_full        31.45
_diffrn_reflns_theta_max         31.45
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    8.439
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             720.0
_exptl_crystal_size_max          0.2400
_exptl_crystal_size_mid          0.2300
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(6)
_refine_ls_extinction_coef       0.0089(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   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1575
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0288P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                1205
_reflns_number_total             1575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm6b04403_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        704.9(2)
_cod_database_code               4003330