Construction of two novel non-penetrating Co-MOFs derived from designed 2,4,6-tri(2,4-dicarboxyphenyl) pyridine: synthesis, structure and gas adsorption properties
Ding, Tao; Li, Zi-Yu; Gao, Dan; Zheng, Li-Na; Shi, Lan-Ting; Gong, Xue-Song; Gao, Ziwei; CrystEngComm  (2022) –; doi:10.1039/D2CE00553K

data_7245074
_publ_section_title
;
 Construction of two novel non-penetrating Co-MOFs derived from designed
 2,4,6-tri(2,4-dicarboxyphenyl) pyridine: synthesis, structure and gas
 adsorption properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00553K
_journal_year                    2022
_chemical_formula_moiety         '0.25(C232 H160 Co28 N8 O136)'
_chemical_formula_sum            'C58 H40 Co7 N2 O34'
_chemical_formula_weight         1721.43
_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   mixed
_audit_creation_date             2018-06-09
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2019-02-01 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.747(3)
_cell_length_b                   13.0267(11)
_cell_length_c                   26.875(2)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.759
_cell_measurement_theta_min      2.178
_cell_volume                     10179.4(15)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40931
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.609
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0891 before and 0.0706 after correction. The Ratio of minimum to maximum transmission is 0.7901. The \l/2 correction factor is 0.0015.'
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       block
_exptl_crystal_F_000             3452
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00120(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8965
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+27.0191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7168
_reflns_number_total             8965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00553k2.cif
_cod_data_source_block           4_sq
_cod_original_cell_volume        10179.2(15)
_cod_database_code               7245074
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq, Uanis(O8A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O8, O11, C29, O8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O8(0.5) O8A(0.5)
5.a Riding coordinates:
 O3(H3), O4(H4), O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3A), C5(H5), C6(H6), C9(H9), C11(H11), C15(H15), C16(H16),
 C18(H18), C22(H22), C23(H23), C24(H24)
;
_shelx_res_checksum              53613
_shelx_hkl_checksum              18905
_shelx_fab_checksum              27253
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'