Imidazole-directed fabrication of three polyoxovanadate-based copper frameworks as efficient catalysts for constructing C-N bonds.
Huang, Xianqiang; Qi, Yuquan; Gu, Yuxiao; Gong, Shuwen; Shen, Guodong; Li, Qiang; Li, Jikun; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10970–10976; doi:10.1039/d0dt02162h

data_7704825
_publ_section_title
;
 Imidazole-directed fabrication of three polyoxovanadate-based copper
 frameworks as efficient catalysts for constructing C-N bonds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10970
_journal_page_last               10976
_journal_paper_doi               10.1039/d0dt02162h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C12 H20 Cu N4 O6 V2'
_chemical_formula_weight         481.74
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2616(7)
_cell_length_b                   5.5433(4)
_cell_length_c                   17.1092(11)
_cell_measurement_reflns_used    1945
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_cell_measurement_theta_max      70.9060
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_cell_volume                     876.80(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4513
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        65.982
_diffrn_reflns_theta_max         65.982
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_exptl_absorpt_coefficient_mu    10.510
_exptl_absorpt_correction_T_max  0.4514
_exptl_absorpt_correction_T_min  0.3910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0621P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1265
_reflns_number_total             1533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02162h2.cif
_cod_data_source_block           170224d
_cod_depositor_comments
'Adding full bibliography for 7704823--7704825.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704825
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.206
_shelx_estimated_absorpt_t_max   0.253
_shelx_res_checksum              22716