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_7127992
_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 Bi6.5 F10.5 O21.5 Se7'
_chemical_formula_weight         2866.55
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.479(3)
_cell_length_b                   9.479(3)
_cell_length_c                   9.566(4)
_cell_measurement_reflns_used    1922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4045
_cell_measurement_theta_min      2.4810
_cell_volume                     744.4(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3973
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.975
_diffrn_reflns_theta_max         24.975
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    50.867
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    6.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.263
_refine_ls_abs_structure_details
;
 Flack x determined using 409 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(11)
_refine_ls_extinction_coef       0.00165(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         969
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+5.1372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                934
_reflns_number_total             969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00346a2.cif
_cod_data_source_block           a
_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.

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

 Adding full bibliography for 7127991--7127992.cif.
;
_cod_original_formula_sum        'Ba3 Bi6.50 F10.50 O21.50 Se7'
_cod_database_code               7127992
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.6679
_shelx_estimated_absorpt_t_max   1.0000
_shelx_res_checksum              45155