A stable metal azolate framework with rare nonintersecting one-/two-dimensional pore channels
Yi, Heng; Zhou, Mu-Yang; Ye, Le; Lu, Xiao-Tong; Zhou, Dong-Dong; Zhang, Jie-Peng; CrystEngComm 26 (2024) 2459–2462; doi:10.1039/D4CE00318G

data_7248498
_publ_section_title
;
 A stable metal azolate framework with rare nonintersecting
 one-/two-dimensional pore channels
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2459
_journal_page_last               2462
_journal_paper_doi               10.1039/D4CE00318G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '0.08(C216 H96 F72 N48 O60 Zn24)'
_chemical_formula_sum            'C18 H8 F6 N4 O5 Zn2'
_chemical_formula_weight         605.02
_chemical_name_common            MAF-50
_space_group_crystal_system      hexagonal
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-03-25 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   26.1617(4)
_cell_length_b                   26.1617(4)
_cell_length_c                   16.6663(3)
_cell_measurement_reflns_used    7768
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      72.1680
_cell_measurement_theta_min      4.2740
_cell_volume                     9878.7(3)
_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      250.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20445
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.497
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_min         3.902
_exptl_absorpt_coefficient_mu    2.357
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.593
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0891
_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^)+(0.1575P)^2^+43.4545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.2666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2499
_reflns_number_total             3205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00318g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7248497--7248498.cif.'
_cod_original_cell_volume        9878.7(4)
_cod_database_code               7248498
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.765
_shelx_estimated_absorpt_t_min   0.734
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F2-F3 = F3-F1 = F1-F2
 2.15 with sigma of 0.01
 F5-C13
 1.5 with sigma of 0.01
 F3-C3 = F1-C3 = F2-C3
 1.35 with sigma of 0.01
 C3-C4
 1.5 with sigma of 0.01
 C8-C9
 1.5 with sigma of 0.02
 C13-C9
 1.5 with sigma of 0.02
 F2-F3 \\sim F3-F1 \\sim F1-F2
 with sigma of 0.01
 F1-C3 \\sim F3-C3 \\sim F2-C3
 with sigma of 0.01
3. Restrained planarity
 N3, C9, C13, C14
 with sigma of 0.02
 N2, C8, C9, C10
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim C3: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C13) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F6) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F7) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F6) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(N3) \\sim
Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(O5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(O4) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O4) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Sof(F6)=Sof(N3)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=1-FVAR(1)
 Sof(F7)=Sof(O5)=Sof(C13)=0.5*(1-FVAR(2))
 Sof(F4)=Sof(O4)=Sof(C8)=0.5*FVAR(2)
 Sof(F5)=Sof(N2)=Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=FVAR(1)
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
6.a Riding coordinates:
 O1(H1), C1(H1A,H1B,H1C)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C15(H15)
;
_shelx_res_checksum              8209
_shelx_fab_checksum              46486
_olex2_submission_special_instructions 'No special instructions were received'