Highly Stable Polyoxovanadate-Based Zn‒MOF with Dual Active Sites as a Solvent-free Catalyst for C‒C Bond Formation
Tian, Hongrui; Liu, Shumei; Zhang, Zhong; Dang, Tianyi; Lu, Ying; Liu, Shuxia; ACS Sustainable Chemistry & Engineering 9 (2021) 4660–4667; doi:10.1021/acssuschemeng.1c00389

data_4518570
_publ_section_title
;
 Highly Stable Polyoxovanadate-Based Zn--MOF with Dual Active Sites as a
 Solvent-free Catalyst for C--C Bond Formation
;
_journal_issue                   12
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              4660
_journal_page_last               4667
_journal_paper_doi               10.1021/acssuschemeng.1c00389
_journal_volume                  9
_journal_year                    2021
_chemical_formula_moiety         'C14 H14 N4 O6 V2 Zn'
_chemical_formula_sum            'C14 H14 N4 O6 V2 Zn'
_chemical_formula_weight         501.54
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-01-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.314(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0272(6)
_cell_length_b                   10.3866(8)
_cell_length_c                   21.6398(15)
_cell_measurement_reflns_used    6838
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.55
_cell_volume                     1796.5(2)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      295.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27323
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.068
_diffrn_reflns_theta_max         25.068
_diffrn_reflns_theta_min         3.030
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0259P)^2^+1.9403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2432
_reflns_number_total             3196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc1c00389_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 4518570.cif.'
_cod_database_code               4518570
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.660
_shelx_estimated_absorpt_t_min   0.634
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C1(H1), C10(H10), C14(H14), C13(H13), C6(H6), C3(H3), C8(H8),
 C7(H7)
;
_shelx_res_checksum              49110
_shelx_hkl_checksum              64677
_olex2_submission_special_instructions 'No special instructions were received'