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_7717218
_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         'C35 H34 Co6 O24, 4[C2H5NO], 3[H2O]'
_chemical_formula_sum            'C43 H60 Co6 N4 O31'
_chemical_formula_weight         1482.563
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_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                 109.994(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.122(18)
_cell_length_b                   19.45(2)
_cell_length_c                   11.037(12)
_cell_measurement_reflns_used    5900
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.21
_cell_volume                     3252(6)
_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 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_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  0.1125
_diffrn_reflns_av_unetI/netI     0.1565
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17995
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9992
_diffrn_reflns_theta_full        23.9961
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.579
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             1517.549
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.4992
_refine_diff_density_min         -1.7310
_refine_diff_density_rms         0.2266
_refine_ls_d_res_high            0.8738
_refine_ls_d_res_low             11.9513
_refine_ls_goodness_of_fit_ref   1.0148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5100
_refine_ls_number_restraints     992
_refine_ls_restrained_S_all      0.9209
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1135P)^2^+10.8368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2335
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                3006
_reflns_number_total             5100
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt02061h2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7717218--7717219.cif.'
_cod_database_code               7717218
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C17(0.5) H17a(0.5) H17b(0.5) C18(0.5) H18a(0.5) H18b(0.5) C19(0.5)
 H19a(0.5) H19b(0.5) C10(0.5) H10a(0.5) H10b(0.5) C11(0.5) H11a(0.5) H11b(0.5)
 C12(0.5) H12a(0.5) H12b(0.5) C10A(0.5) H10c(0.5) H10d(0.5) C11A(0.5) H11c(0.5)
 H11d(0.5) C12A(0.5) H12c(0.5) H12d(0.5)
6.a Rotating group:
 O7(H7a,H7b)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C17(H17a,H17b), C18(H18a,H18b),
 C19(H19a,H19b), C10(H10a,H10b), C11(H11a,H11b), C12(H12a,H12b), C10A(H10c,
 H10d), C11A(H11c,H11d), C12A(H12c,H12d)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 315 electrons were 
found in a volume of 1369\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 4[C2H5NO], 3[H2O] per Formula Unit 
which account for 316 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'