Tetranuclear cobalt(ii)-isonicotinic acid frameworks: selective CO<sub>2</sub> capture, magnetic properties, and derived "Co<sub>3</sub>O<sub>4</sub>" exhibiting high performance in lithium ion batteries.
Zhou, Lei; Fan, Honghong; Zhou, Baolei; Cui, Zheng; Qin, Bowen; Zhang, Xiaoying; Li, Wenliang; Zhang, Jingping; Dalton transactions (Cambridge, England : 2003) 48 (2018) 296–303; doi:10.1039/c8dt04054k

data_7048185
_publ_section_title
;
 Tetranuclear cobalt(ii)-isonicotinic acid frameworks: selective
 CO<sub>2</sub> capture, magnetic properties, and derived
 &quot;Co<sub>3</sub>O<sub>4</sub>&quot; exhibiting high performance in
 lithium ion batteries.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              296
_journal_page_last               303
_journal_paper_doi               10.1039/c8dt04054k
_journal_volume                  48
_journal_year                    2018
_chemical_formula_moiety         C32H29N5O17Co4
_chemical_formula_sum            'C64 H50 Co8 N10 O28'
_chemical_formula_weight         1878.58
_chemical_name_systematic
penta(isonicotinato)-(acetato)-di(?3-hydroxo)-tetra-cobalt(ii)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
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_cell_measurement_temperature    293(2)
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_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.1528
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36089
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_recrystallization_method solvothermally
_exptl_crystal_size_max          0.34
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_exptl_crystal_size_min          0.29
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         20720
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1003P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                12046
_reflns_number_total             20864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04054k2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__computing_data_collection' replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

 Adding full bibliography for 7048185--7048186.cif.
;
_cod_original_cell_volume        5303.9
_cod_database_code               7048185