A heterobimetallic single-source precursor enabled layered oxide cathode for sodium-ion batteries.
Li, Maofan; Yang, Kai; Liu, Jiajie; Hu, Xiaobing; Kong, Defei; Liu, Tongchao; Zhang, Mingjian; Pan, Feng; Chemical communications (Cambridge, England) 54 (2018) 10714–10717; doi:10.1039/c8cc04205e

data_7122253
_publ_section_title
;
 A heterobimetallic single-source precursor enabled layered oxide cathode
 for sodium-ion batteries.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10714
_journal_page_last               10717
_journal_paper_doi               10.1039/c8cc04205e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C15 H21 Co Na O6'
_chemical_formula_sum            'C15 H21 Co Na O6'
_chemical_formula_weight         379.24
_chemical_melting_point          ?
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.321(6)
_cell_length_b                   16.321(6)
_cell_length_c                   11.887(11)
_cell_measurement_reflns_used    412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.7
_cell_measurement_theta_min      4.9
_cell_volume                     2742(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 22.2222
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku Saturn 944+'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            456
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        58.7
_diffrn_reflns_theta_max         58.7
_diffrn_reflns_theta_min         4.9
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    7.818
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.011(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.1043
_refine_ls_shift/su_max          0.159
_refine_ls_shift/su_mean         0.091
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3295
_refine_ls_wR_factor_ref         0.3295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                412
_reflns_number_total             412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04205e2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7122253.cif.
;
_cod_database_code               7122253
_shelx_shelxl_version_number     2018/1