Enhanced electrochemical performance of Li-Co-BTC ternary metal-organic frameworks as cathode materials for lithium-ion batteries.
Du, Zhen-Qiang; Li, Yong-Peng; Wang, Xing-Xia; Wang, Juan; Zhai, Quan-Guo; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2013–2018; doi:10.1039/c8dt04863k

data_7048611
_publ_section_title
;
 Enhanced electrochemical performance of Li-Co-BTC ternary metal-organic
 frameworks as cathode materials for lithium-ion batteries.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2013
_journal_page_last               2018
_journal_paper_doi               10.1039/c8dt04863k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C22 H26 Co Li2 N2 O11'
_chemical_formula_weight         567.26
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-17 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
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_cell_length_a                   24.8256(4)
_cell_length_b                   24.8256(4)
_cell_length_c                   26.7247(8)
_cell_measurement_reflns_used    7425
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9620
_cell_measurement_theta_min      3.9440
_cell_volume                     14264.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
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_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17394
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97603
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.32
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.392
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_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+8.4695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                4588
_reflns_number_total             5572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04863k2.cif
_cod_data_source_block           SNNU-74
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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.

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

 Adding full bibliography for 7048611.cif.
;
_cod_original_cell_volume        14264.0(6)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7048611