Hydrothermal synthesis and crystal structure of a novel double-perovskite-type bismuth oxide with 3 : 1 ordering at the B-site
Hossain, Khandaker Monower; Saiduzzaman, Md; Kumada, Nobuhiro; Takei, Takahiro; Yamane, Hisanori; New Journal of Chemistry 46 (2022) 3595–3601; doi:10.1039/D1NJ05648D

data_7061236
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of a novel
 double-perovskite-type bismuth oxide with 3&#x2009;:&#x2009;1 ordering at
 the B-site
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3595
_journal_page_last               3601
_journal_paper_doi               10.1039/D1NJ05648D
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'Ba4 Bi3 Na O12'
_chemical_formula_weight         1391.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_update_record
;
2021-10-30 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                89.9960(10)
_cell_angle_beta                 89.9950(10)
_cell_angle_gamma                90.0160(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5415(2)
_cell_length_b                   8.5421(2)
_cell_length_c                   8.5441(2)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      27.478
_cell_measurement_theta_min      3.3725
_cell_volume                     623.40(3)
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'VESTA v2.1.6 (Momma & Izumi, 2011)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21936
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    54.702
_exptl_absorpt_correction_T_max  0.0887
_exptl_absorpt_correction_T_min  0.0587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ochahedron
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.039
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.230
_refine_ls_extinction_coef       0.00138(7)
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2866
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0149P)^2^+2.3539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                2446
_reflns_number_total             2866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05648d2.cif
_cod_data_source_block           NaBiBaO
_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 7061236.cif.
;
_cod_database_code               7061236
_shelx_res_checksum              94781