One ligand, two roles: novel pillar-layered metal-organic frameworks built with a 3D ligand and asymmetric inorganic nodes.
Xue, Chaozhuang; Zhang, Yingying; Zhu, Kai; Deng, Suyun; Qu, Konggang; Gong, Shuwen; Yang, Huajun; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17146–17150; doi:10.1039/d4dt02061h

data_7717219
_publ_section_title
;
 One ligand, two roles: novel pillar-layered metal-organic frameworks
 built with a 3D ligand and asymmetric inorganic nodes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17146
_journal_page_last               17150
_journal_paper_doi               10.1039/d4dt02061h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24.5 H21 Co4 O15, 6[C2H5NO], 4[H2O]'
_chemical_formula_sum            'C36.5 H59 Co4 N6 O25'
_chemical_formula_weight         1217.634
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_symmetry_Int_Tables_number      69
_audit_creation_date             2024-09-12
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.09.02 svn.r9ddf420b for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-10-08 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.303(15)
_cell_length_b                   39.32(3)
_cell_length_c                   16.698(15)
_cell_measurement_reflns_used    5712
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      2.30
_cell_volume                     11361(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9878
_diffrn_measured_fraction_theta_max 0.9878
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.9878
_diffrn_reflns_Laue_measured_fraction_max 0.9878
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19848
_diffrn_reflns_point_group_measured_fraction_full 0.9878
_diffrn_reflns_point_group_measured_fraction_max 0.9878
_diffrn_reflns_theta_full        22.5238
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.227
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             5039.585
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.5952
_refine_diff_density_min         -1.0121
_refine_diff_density_rms         0.1350
_refine_ls_d_res_high            0.9277
_refine_ls_d_res_low             11.4911
_refine_ls_extinction_coef       0.00033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0455
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2030
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.0031
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1452P)^2^+169.5715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2283
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              42
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1590
_reflns_number_total             2030
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt02061h2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7717218--7717219.cif.'
_cod_database_code               7717219
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 C7-C8 \\sim C7-C9 \\sim C8-C9
 with sigma of 0.02
 C2-C1 \\sim C2-C7 \\sim C2-C8 \\sim C2-C9
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 Co1, O1, O2, O4, Co2, C1, C5, O5, C2, O3, C6, C3, C7, C8, C9, C10, C11, C4,
 C12, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C7(0.5) H7a(0.5) H7b(0.5) C8(0.5) H8a(0.5) H8b(0.5) C10(0.125)
 H10a(0.125) H10b(0.125) C11(0.25) H11a(0.25) H11b(0.25) C12(0.25) H12a(0.25)
 H12b(0.25) C14(0.5) H14a(0.5) H14b(0.5) C9(0.5) H9a(0.5) H9b(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C10(H10a,H10b), C11(H11a,H11b), C12(H12a,H12b),
 C14(H14a,H14b), C9(H9a,H9b)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1895 electrons were 
found in a volume of 7125\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 6[C2H5NO], 4[H2O] per Formula Unit 
which account for 1856 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   0.9
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'