Na3Ba2(B3O6)2F: Next Generation of Deep-Ultraviolet Birefringent Materials
Zhang, Hui; Zhang, Min; Pan, Shilie; Yang, Zhihua; Wang, Zheng; Bian, Qiang; Hou, Xueling; Yu, Hongwei; Zhang, Fangfang; Wu, Kui; Yang, Feng; Peng, Qinjun; Xu, Zuyan; Chang, Kelvin B.; Poeppelmeier, Kenneth R.; Crystal Growth & Design 15 (2015) 523–; doi:10.1021/cg5016912

data_4512474
_publ_section_title
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 Na3Ba2(B3O6)2F: Next Generation of Deep-Ultraviolet Birefringent
 Materials
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              523
_journal_paper_doi               10.1021/cg5016912
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'B6 Ba2 F Na3 O12'
_chemical_formula_weight         619.51
_chemical_name_common            Na3Ba2B6O12F
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_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                   7.3489(10)
_cell_length_b                   7.3489(10)
_cell_length_c                   12.642(4)
_cell_measurement_reflns_used    2724
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.20
_cell_volume                     591.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3650
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    6.808
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8549
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0273(9)
_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   1.226
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0124
_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^)+(0.0081P)^2^+0.5924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0285
_refine_ls_wR_factor_ref         0.0286
_reflns_number_gt                475
_reflns_number_total             482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5016912_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/home/saulius/struct/COD-crude-data--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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512474.cif.
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_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               4512474