#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:23:17 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570332.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570332
loop_
_publ_author_name
'Ma, Xuanao'
'Liu, Yang'
'Zhang, Yunhuai'
'Gong, Yun'
_publ_section_title
;
 Layered sodium titanate with a matched lattice: a single ion conductor in
 a solid-state sodium metal battery.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              13812
_journal_page_last               13824
_journal_paper_doi               10.1039/d3sc04355j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'Na0.98, Ti1.3, O3'
_chemical_formula_sum            'Na1.96 O6 Ti2.6'
_chemical_formula_weight         265.52
_space_group_IT_number           44
_space_group_name_Hall           'I 2 -2'
_space_group_name_H-M_alt        'I m m 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      44
_symmetry_space_group_name_H-M   'I m m 2'
_audit_block_doi                 10.5517/ccdc.csd.cc2hc401
_audit_update_record
;
2023-10-30 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   3.805
_cell_length_b                   16.987
_cell_length_c                   3.023
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.40
_cell_measurement_wavelength     1.5406
_cell_volume                     195.393
_computing_molecular_graphics    ' SIR2011 (Burla et al., 2011)'
_computing_publication_material  ' SIR2011 (Burla et al., 2011)'
_computing_structure_refinement  ' SIR2011 (Burla et al., 2011)'
_computing_structure_solution    ' SIR2011 (Burla et al., 2011)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 60
_diffrn_measured_fraction_theta_max 60
_diffrn_measurement_device       PANalytical
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_av_R_equivalents  0.1
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8758
_diffrn_reflns_theta_full        23.59
_diffrn_reflns_theta_max         23.59
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_description       block
_exptl_crystal_F_000             126.8
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.957
_refine_ls_goodness_of_fit_gt    0.957
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1
_refine_ls_number_reflns         12
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '     w=1.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0895
_refine_ls_wR_factor_gt          0.0895
_reflns_d_resolution_high        0.889
_reflns_d_resolution_low         8.493
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              0
_reflns_number_gt                12
_reflns_number_total             20
_reflns_threshold_expression     ' F >3.0 σ(F) '
_cod_data_source_file            d3sc04355j2.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_site_thermal_displace_type' value 'uani' was changed
to 'Uani' 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 (4 times).

data item '_refine_ls_matrix_type' value 'Full' was changed to 'full'
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 'Orthorhombic' was changed
to 'orthorhombic' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570332.cif.
;
_cod_original_cell_volume        195.39
_cod_original_formula_sum        'Na1.96, Ti2.60, O6'
_cod_database_code               1570332
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,z
4 x,-y,z
5 1/2+x,1/2+y,1/2+z
6 1/2-x,1/2-y,1/2+z
7 1/2-x,1/2+y,1/2+z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
Na1 0.0000 0.0000 -0.0472 0.2450 0.003 Uani Na 1
Ti1 0.0000 0.3118 0.6306 0.3250 0.005 Uani Ti 1
O1 0.0000 0.3837 0.1021 0.5000 0.013 Uani O 0
O2 0.0000 0.2187 0.1645 1.0000 0.013 Uani O 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O 2 Oxygen 0.0106 0.0060 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
Na 1 Sodium 0.0362 0.0249 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
Ti 1 Titanium 0.2776 0.4457 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-12-14T19:57:45+02:00
;
 Updated values of the '_atom_site_type_symbol' and '_atom_type_symbol' data
 items to establish proper relationships between different category loops.
;
