Synthesis and structural characterization of Li3K3Y7(BO3)9
Bräuchle, Sebastian; Huppertz, Hubert; Journal of Solid State Chemistry 253 (2017) 242–248; doi:10.1016/j.jssc.2017.05.044

data_1560409
_publ_section_title
;
 Synthesis and structural characterization of Li3K3Y7(BO3)9
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              242
_journal_page_last               248
_journal_paper_doi               10.1016/j.jssc.2017.05.044
_journal_volume                  253
_journal_year                    2017
_chemical_formula_moiety         'B9 K3 Li3 O27 Y7'
_chemical_formula_sum            'B9 K3 Li3 O27 Y7'
_chemical_formula_weight         1289.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7431(8)
_cell_length_b                   6.3873(2)
_cell_length_c                   17.4741(7)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      75.65
_cell_measurement_theta_min      4.566
_cell_volume                     2315.19(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material
'enCIFer (Allen et al., 2004) and SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            80718
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.927
_diffrn_reflns_theta_min         2.284
_diffrn_source                   'Microfocus (Incoatec)'
_exptl_absorpt_coefficient_mu    18.002
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.3420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.899
_refine_diff_density_rms         0.248
_refine_ls_abs_structure_details
;
 Flack x determined using 4544 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         12362
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+1.1763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                10840
_reflns_number_total             12362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-253-242.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1560409
_shelx_estimated_absorpt_t_min   0.187
_shelx_estimated_absorpt_t_max   0.715
_exptl_absorpt_special_details
;
?
;
_shelx_res_checksum              54542
_shelx_hkl_checksum              13002