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_7126826
_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         'C9 H5 N4 O5 Pb Zn0.5'
_chemical_formula_sum            'C9 H5 N4 O5 Pb Zn0.5'
_chemical_formula_weight         489.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-04-16
_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                90
_cell_angle_beta                 105.035(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.796(4)
_cell_length_b                   22.171(4)
_cell_length_c                   6.8392(12)
_cell_measurement_reflns_used    9136
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      25.396
_cell_measurement_theta_min      2.737
_cell_volume                     3045.4(10)
_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      158.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            22431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.737
_exptl_absorpt_coefficient_mu    11.868
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1181 before and 0.0907 after correction. The Ratio of minimum to maximum transmission is 0.7540. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.105
_refine_diff_density_min         -3.412
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+127.1940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2319
_reflns_number_total             2677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03111a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7126824--7126826.cif.'
_cod_original_formula_sum        'C9 H5 N4 O5 Pb Zn0.50'
_cod_database_code               7126826
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.383
_shelx_estimated_absorpt_t_min   0.155
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C3)
Uanis(C6) = Uanis(C4)
Uanis(C7) = Uanis(C6) = Uanis(C5) = Uanis(C4)
Uanis(C8) = Uanis(C5) = Uanis(C3) = Uanis(C6)
3.a Rotating group:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C3(H3)
;
_shelx_res_checksum              54996
_shelx_fab_checksum              83265
_olex2_submission_special_instructions 'No special instructions were received'