Ba2B10O17: a new centrosymmetric alkaline-earth metal borate with a deep-UV cut-off edge.
Liu, Lili; Su, Xin; Yang, Yun; Pan, Shilie; Dong, Xiaoyu; Han, Shujuan; Zhang, Min; Kang, Jing; Yang, Zhihua; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8905–8910; doi:10.1039/c4dt00546e

data_7031260
_publ_section_title
;
 Ba2B10O17: a new centrosymmetric alkaline-earth metal borate with a
 deep-UV cut-off edge.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8905
_journal_page_last               8910
_journal_paper_doi               10.1039/c4dt00546e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'B10 Ba2 O17'
_chemical_formula_weight         654.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.860(3)
_cell_angle_beta                 83.200(3)
_cell_angle_gamma                73.332(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7128(3)
_cell_length_b                   9.8698(4)
_cell_length_c                   9.9998(4)
_cell_measurement_temperature    296(2)
_cell_volume                     617.07(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(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  0.0376
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8869
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    6.456
_exptl_absorpt_correction_T_max  0.75756
_exptl_absorpt_correction_T_min  0.48252
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0035(4)
_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   1.021
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.3497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                2432
_reflns_number_total             2778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00546e2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        617.07(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031260