Metal–organic framework based on flexible ligands and CoII–CoII–CoII system: selective gas adsorption and magnetic properties
Zhou, Tao; Qian, Jianlei; Lu, Xin; Xu, Heng; Chen, Lei; Zhang, Chuanlei; New Journal of Chemistry 46 (2022) 4307–4313; doi:10.1039/D1NJ06042B

data_7061274
_publ_section_title
;
 Metal--organic framework based on flexible ligands and CoII--CoII--CoII
 system: selective gas adsorption and magnetic properties
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4307
_journal_page_last               4313
_journal_paper_doi               10.1039/D1NJ06042B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C62 H50 Co3 N6 O12, 3[C3H7NO], 8[H2O]'
_chemical_formula_sum            'C71 H87 Co3 N9 O23'
_chemical_formula_weight         1611.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-01-14
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-01-15 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.862(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.608(5)
_cell_length_b                   10.5511(18)
_cell_length_c                   29.400(5)
_cell_measurement_reflns_used    6772
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      2.62
_cell_volume                     7427(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_av_unetI/netI     0.1582
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26700
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.539
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3364
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   0.865
_exptl_transmission_factor_min   0.820
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1044P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4394
_reflns_number_total             6772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj06042b1.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 7061274.cif.'
_cod_database_code               7061274
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.830
_shelx_estimated_absorpt_t_min   0.786
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C28(H28A,H28B), C9(H9A,H9B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C12(H12), C11(H11), C25(H25), C19(H19), C22(H22), C14(H14),
 C15(H15), C23(H23), C30(H30), C4(H4), C3(H3), C31(H31), C7(H7), C26(H26),
 C27(H27), C6(H6)
;
_shelx_res_checksum              42942
_shelx_fab_checksum              80007
_platon_squeeze_special_details
;
A solvent mask was calculated and 539 electrons were found
in a volume of 2708\%A^3^ in 1 void per unit cell. This is
consistent with the presence of 3[C3H7NO], 8[H2O] per Formula Unit 
which account for 800 electrons per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'