Five coordination Cu(II) cluster-based MOF and its application in synthesis of pharmaceuticals via Sp3C-H/N-H oxidative couplings
Truong, Thanh; Tran, Thuan V.; Le, Hanh T. N; Ha, Hiep Q.; Duong, Xuan N. T; Nguyen, Linh H. T; Doan, Tan L. H; Nguyen, Ha Lac; Catal. Sci. Technol.  (2017) –; doi:10.1039/C7CY00882A

data_1546440
_publ_section_title
;
 Five coordination Cu(II) cluster-based MOF and its application in
 synthesis of pharmaceuticals via Sp3C-H/N-H oxidative couplings
;
_journal_name_full               'Catal. Sci. Technol.'
_journal_paper_doi               10.1039/C7CY00882A
_journal_year                    2017
_chemical_formula_sum            'C23.5 H22.5 Cu3 N4.5 O13'
_chemical_formula_weight         766.58
_chemical_name_systematic        VNU-18
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-07 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2435(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9611(7)
_cell_length_b                   18.8833(9)
_cell_length_c                   15.2457(8)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      44.23
_cell_measurement_theta_min      2.97
_cell_volume                     4209.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  BrukerD8Venturediffractometer
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3180
_diffrn_reflns_theta_full        43.01
_diffrn_reflns_theta_max         43.01
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1364P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                2376
_reflns_number_total             3180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cy00882a2.cif
_cod_data_source_block           VNU-18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'C23.50 H22.50 Cu3 N4.50 O13'
_cod_database_code               1546440