Unexpected aliovalent cation substitution between two NLO materials LiBa<sub>3</sub>Bi<sub>6</sub>(SeO<sub>3</sub>)<sub>7</sub>F<sub>11</sub> and Ba<sub>3</sub>Bi<sub>6.5</sub>(SeO<sub>3</sub>)<sub>7</sub>F<sub>10.5</sub>O<sub>0.5</sub>.
Shi, Shuangshuang; Lin, Chensheng; Zhao, Dan; Luo, Min; Cao, Liling; Peng, Guang; Ye, Ning; Chemical communications (Cambridge, England) 57 (2021) 2982–2985; doi:10.1039/d1cc00346a

data_7127991
_publ_section_title
;
 Unexpected aliovalent cation substitution between two NLO materials
 LiBa<sub>3</sub>Bi<sub>6</sub>(SeO<sub>3</sub>)<sub>7</sub>F<sub>11</sub>
 and
 Ba<sub>3</sub>Bi<sub>6.5</sub>(SeO<sub>3</sub>)<sub>7</sub>F<sub>10.5</sub>O<sub>0.5</sub>.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2982
_journal_page_last               2985
_journal_paper_doi               10.1039/d1cc00346a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'Ba3 Bi6 F11 Li O21 Se7'
_chemical_formula_weight         2770.56
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3 1 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-12-29 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.340(3)
_cell_length_b                   9.340(3)
_cell_length_c                   9.710(5)
_cell_measurement_reflns_used    2302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.2780
_cell_volume                     733.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6291
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    48.632
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    6.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.372
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1238
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                1199
_reflns_number_total             1238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc00346a2.cif
_cod_data_source_block           1
_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
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127991--7127992.cif.
;
_cod_original_sg_symbol_H-M      'P31m '
_cod_database_code               7127991