The novel borate Lu~5~Ba~6~B~9~O~27~ with a new structure type: synthesis, disordered crystal structure and negative linear thermal expansion
Filatov, Stanislav K.; Biryukov, Yaroslav P.; Bubnova, Rimma S.; Shablinskii, Andrey P.; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619007443

data_2108449
_publ_section_title
;
 The novel borate Lu~5~Ba~6~B~9~O~27~ with a new structure type:
 synthesis, disordered crystal structure and negative linear thermal
 expansion
;
_journal_coeditor_code           RA5058
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619007443
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'B9 Ba6 Lu5 O27'
_chemical_formula_weight         2244.2
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.8270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0927(3)
_cell_length_b                   9.9970(2)
_cell_length_c                   20.4884(4)
_cell_measurement_reflns_used    13445
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.41
_cell_measurement_theta_min      2.08
_cell_volume                     2566.86(9)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13445
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         33.41
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    28.185
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Krause et al., 2015)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    5.8071
_exptl_crystal_description       Table
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.50
_refine_ls_extinction_coef       550(20)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.26
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_number_constraints    12
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.0275
_refine_ls_shift/su_mean         0.0038
_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          0.0271
_refine_ls_wR_factor_ref         0.0301
_reflns_number_gt                3199
_reflns_number_total             4428
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ra5058sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               2108449
_cod_database_fobs_code 2108449