Highly stable 3D porous HMOF with enhanced catalysis and fine color regulation by the combination of d- and p-ions when compared with those of its monometallic MOFs.
Liu, Jiao; Zhao, Ying; Dang, Li-Long; Yang, Guoping; Ma, Lu-Fang; Li, Dong-Sheng; Wang, Yaoyu; Chemical communications (Cambridge, England) 56 (2020) 8758–8761; doi:10.1039/d0cc03111a

data_7126825
_publ_section_title
;
 Highly stable 3D porous HMOF with enhanced catalysis and fine color
 regulation by the combination of d- and p-ions when compared with those
 of its monometallic MOFs.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8758
_journal_page_last               8761
_journal_paper_doi               10.1039/d0cc03111a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C18 H10 N8 O9 Pb2, H2 O'
_chemical_formula_sum            'C18 H11 N8 O10 Pb2'
_chemical_formula_weight         913.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-04-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-23 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                66.712(4)
_cell_angle_beta                 85.198(4)
_cell_angle_gamma                89.169(5)
_cell_formula_units_Z            2
_cell_length_a                   7.0192(10)
_cell_length_b                   12.1615(18)
_cell_length_c                   14.3322(19)
_cell_measurement_reflns_used    5581
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.82
_cell_volume                     1119.6(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      149.98
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_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  0.1223
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19780
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.421
_diffrn_reflns_theta_min         2.825
_exptl_absorpt_coefficient_mu    15.094
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1551 before and 0.0889 after correction. The Ratio of minimum to maximum transmission is 0.3992. The \l/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    2.710
_exptl_crystal_description       block
_exptl_crystal_F_000             838
_refine_diff_density_max         2.588
_refine_diff_density_min         -2.609
_refine_diff_density_rms         0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0835P)^2^+10.1997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2936
_reflns_number_total             4102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03111a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7126824--7126826.cif.'
_cod_database_code               7126825
_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,H) groups
2. Restrained distances
 O1-O10_$1
 2.85 with sigma of 0.02
 O9-H9A = O9-H9B
 0.87 with sigma of 0.02
 H9A-H9B
 1.38 with sigma of 0.04
 Pb1-H9A \\sim Pb1-H9B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O4) = Uanis(O5)
Uanis(C9) = Uanis(C13) = Uanis(C12) = Uanis(C17) = Uanis(C16) = Uanis(C15) =
Uanis(C14)
Uanis(C9) = Uanis(C6) = Uanis(C7) = Uanis(C2) = Uanis(C3) = Uanis(C4) =
Uanis(C5)
Uanis(C5) = Uanis(C11)
4.a Rotating group:
 O10(H10A,H10B)
4.b :
 N1(N2,N3,N4,C8), N6(N5,C11,N8,N7)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N8(H8), C7(H7), C3(H3), C4(H4), C17(H17), C15(H15), C14(H14)
4.d Fitted hexagon refined as free rotating group:
 C6(C7,C2,C3,C4,C5), C13(C12,C17,C16,C15,C14)
;
_shelx_res_checksum              60903
_olex2_submission_special_instructions 'No special instructions were received'