Sr3Bi2(SeO3)6·H2O: A novel anionic layer consisting of second-order Jahn‒Teller (SOJT) distortive cations
Ahn, Hyun Sun; Lee, Eun Pyo; Chang, Hong-Young; Lee, Dong Woo; Ok, Kang Min; Journal of Solid State Chemistry 221 (2015) 73–78; doi:10.1016/j.jssc.2014.09.018

data_1562142
_publ_section_title
;
 Sr3Bi2(SeO3)6&#x00B7;H2O: A novel anionic layer consisting of
 second-order Jahn--Teller (SOJT) distortive cations
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              73
_journal_page_last               78
_journal_paper_doi               10.1016/j.jssc.2014.09.018
_journal_volume                  221
_journal_year                    2015
_chemical_formula_sum            'Bi2 H2 O19 Se6 Sr3'
_chemical_formula_weight         1460.6
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.299(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0054(10)
_cell_length_b                   17.5092(3)
_cell_length_c                   7.3053(10)
_cell_measurement_temperature    298.0(2)
_cell_volume                     895.34(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART Breeze'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17990
_diffrn_reflns_theta_full        28.4
_diffrn_reflns_theta_max         28.4
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    40.762
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.012
_refine_diff_density_max         3.869
_refine_diff_density_min         -2.31
_refine_diff_density_rms         0.399
_refine_ls_extinction_coef       0.00040(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+22.2651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                1851
_reflns_number_total             2316
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            JSSC-2015-221-73.cif
_cod_data_source_block           Sr3Bi2(SeO3)6(H2O)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' 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_original_cell_volume        895.34(2)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1562142