Synthesis and characterization of a new borate Ba 6 Al 4 B 14 O 33 with building blocks of AlO 4 , Al 4 O 14 , BO 3 , B 6 O 14 , and B 6 O 13
Chen, Xuean; Yue, Jianying; Chang, Xinan; Xiao, Weiqiang; Journal of Solid State Chemistry 245 (2017) 174–183; doi:10.1016/j.jssc.2016.10.014

data_1560698
_publ_section_title
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 Synthesis and characterization of a new borate Ba 6 Al 4 B 14 O 33 with
 building blocks of AlO 4 , Al 4 O 14 , BO 3 , B 6 O 14 , and B 6 O 13
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              174
_journal_page_last               183
_journal_paper_doi               10.1016/j.jssc.2016.10.014
_journal_volume                  245
_journal_year                    2017
_chemical_formula_moiety         'Al4 B14 O33, 6(Ba)'
_chemical_formula_sum            'Al4 B14 Ba6 O33'
_chemical_formula_weight         1611.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.48(3)
_cell_angle_beta                 88.99(3)
_cell_angle_gamma                83.46(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0070(14)
_cell_length_b                   13.880(3)
_cell_length_c                   14.702(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      20.08
_cell_volume                     1417.8(5)
_computing_cell_refinement       'RIGAKU/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1994)'
_computing_data_reduction        'RIGAKU/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       '2\q - \w'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8580
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.461
_exptl_absorpt_correction_T_max  0.195
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Kopfman & Huber, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.639
_refine_diff_density_min         -2.827
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       0.00325(11)
_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   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8266
_refine_ls_number_restraints     3714
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0429P)^2^+22.8055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                6147
_reflns_number_total             8266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-176.cif
_cod_data_source_block           Ba6Al4B14O33
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1560698