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_7048186
_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_compound_source        solvothermally
_chemical_formula_moiety         C39H51N9O21S2Co4
_chemical_formula_sum            'C39 H51 Co4 N9 O21 S2'
_chemical_formula_weight         1281.73
_chemical_name_systematic
'tetra(isonicotinato)-di(N,N?-dimethylformamide)-di(sulfato)-tetra-cobalt(ii) N,N?-dimethylformamide solvate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.47
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_c                   17.861
_cell_measurement_reflns_used    4748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2444
_cell_measurement_theta_min      2.9748
_cell_volume                     5319.786
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19725
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.734
_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            purple
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.892
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9302
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                6262
_reflns_number_total             9363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04054k2.cif
_cod_data_source_block           p21c
_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        5319.8
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7048186