A highly stable porous multifunctional Co(ii) metal‒organic framework showing excellent gas storage applications and interesting magnetic properties
Li, Jian-Ping; Ma, Yu-Qin; Geng, Li-Hua; Li, Yun-Hui; Yi, Fei-Yan; CrystEngComm 17 (2015) 6471–; doi:10.1039/C5CE01123J

data_7221644
_publ_section_title
;
 A highly stable porous multifunctional Co(ii) metal--organic framework
 showing excellent gas storage applications and interesting magnetic
 properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6471
_journal_paper_doi               10.1039/C5CE01123J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C91 H199 Co3 N13 O71'
_chemical_formula_weight         2788.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
;
2015-07-07 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.829(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.190(5)
_cell_length_b                   19.637(3)
_cell_length_c                   16.038(3)
_cell_measurement_reflns_used    2388
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      1.26
_cell_volume                     8999(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24499
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5940
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
Combining the results of thermogravimetric analysis and the contribution of the electon density from the result of SQUEEZE, there are 9 DMF and 43 H2O molecules in the crystallographic strucure of compound 1.
;
_refine_diff_density_max         2.106
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         8868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0896
_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^)+(0.1669P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2841
_reflns_number_gt                4378
_reflns_number_total             8868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01123j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7221644.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7221644