Porous Zn-MOF with two diverse cages synthesized using functionalized biphenyl tricarboxylic acid: CO2 selective adsorption and fixation
An, Nan; Ma, Lu-Lu; Yang, Fan; Zhang, Wen-Yan; Yang, Guo-Ping; Wang, Yao-Yu; New Journal of Chemistry 47 (2023) 20807–20813; doi:10.1039/D3NJ01937C

data_7062856
_publ_section_title
;
 Porous Zn-MOF with two diverse cages synthesized using functionalized
 biphenyl tricarboxylic acid: CO2 selective adsorption and fixation
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20807
_journal_page_last               20813
_journal_paper_doi               10.1039/D3NJ01937C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C90 H48 O41 Zn11, 18[H2O], 12[H2O]'
_chemical_formula_sum            'C90 H48 O41 Zn11'
_chemical_formula_weight         2504.35
_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_Hall           'I 2 2 3'
_space_group_name_H-M_alt        'I 2 3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2023-10-15 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.115(10)
_cell_length_b                   23.115
_cell_length_c                   23.115
_cell_measurement_reflns_used    2366
_cell_measurement_temperature    222.00
_cell_measurement_theta_max      22.62
_cell_measurement_theta_min      2.49
_cell_volume                     12350(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      222.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13648
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.322
_diffrn_reflns_theta_min         2.158
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.9003.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       block
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3707
_refine_ls_number_restraints     293
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0961P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1768
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                2303
_reflns_number_total             3707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01937c2.cif
_cod_data_source_block           mo_20220701ancu_0m_a_sq
_cod_depositor_comments          'Adding full bibliography for 7062856.cif.'
_cod_original_cell_volume        12351(16)
_cod_database_code               7062856
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.723
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.49(6)
 0.51(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O3A-C14A = C14A-O8A
 1.2 with sigma of 0.02
 C14A-C2
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C7A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(O3A)
\\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(O8A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O2A) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C3, C3A, C5, C5A, C7, C7A, C9, C9A, C11, C11A, C12, C13, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, O3A, O8, O8A, C2, C14, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, O2A, O7, O7A, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Zn2, Zn2A, Zn3, Zn3A, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C13A)=Sof(H13A)=Sof(C7A)=Sof(C5A)=Sof(H5A)=Sof(C3A)=Sof(H3A)=Sof(C9A)=
 Sof(H9A)=Sof(C11A)=Sof(H11A)=1-FVAR(1)
 Sof(C13)=Sof(H13)=Sof(C7)=Sof(C5)=Sof(H5)=Sof(C3)=Sof(H3)=Sof(C9)=Sof(H9)=
 Sof(C11)=Sof(H11)=FVAR(1)
 Sof(Zn2A)=Sof(O2A)=Sof(O3A)=Sof(O7A)=Sof(O8A)=Sof(C14A)=1-FVAR(2)
 Sof(Zn3A)=0.33333*(1-FVAR(3))
 Sof(Zn3)=0.33333*FVAR(3)
 Sof(Zn2)=Sof(O2)=Sof(O3)=Sof(O7)=Sof(O8)=Sof(C14)=FVAR(2)
 Fixed Sof: H6A(0.5) H6B(0.5)
7.a Riding coordinates:
 O6(H6A,H6B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C13(H13), C5(H5), C3(H3), C9(H9), C11(H11), C13A(H13A), C5A(H5A),
 C3A(H3A), C9A(H9A), C11A(H11A), C15(H15)
7.c Fitted hexagon refined as free rotating group:
 C13(C7,C5,C3,C9,C11), C13A(C7A,C5A,C3A,C9A,C11A)
;
_shelx_res_checksum              54472
_shelx_fab_checksum              82737
_platon_squeeze_special_details
;
A solvent mask was calculated and 1556 electrons were 
found in a volume of 4473\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
18[H2O], 12[H2O] per Asymmetric Unit 
.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'