New topological Co2(BDC)2(DABCO) as a highly active heterogeneous catalyst for the amination of oxazoles via oxidative C‒H/N‒H couplings
Tu, Thach N.; Nguyen, Khoa D.; Nguyen, Truong N.; Truong, Thanh; Phan, Nam T. S.; Catal. Sci. Technol. 6 (2016) 1384–; doi:10.1039/C5CY01145K

data_1532464
_publ_section_title
;
 New topological Co2(BDC)2(DABCO) as a highly active heterogeneous
 catalyst for the amination of oxazoles via oxidative C--H/N--H couplings
;
_journal_issue                   5
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              1384
_journal_paper_doi               10.1039/C5CY01145K
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C11 H10 Co N O4'
_chemical_formula_weight         279.13
_chemical_name_systematic        VNU-10
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-06 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   21.5645(7)
_cell_length_b                   21.5645(7)
_cell_length_c                   9.4379(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3800.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1281
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25049
_diffrn_reflns_theta_full        65.15
_diffrn_reflns_theta_max         65.15
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    5.333
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.322
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1315
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+3.8740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                1123
_reflns_number_total             1315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cy01145k2.cif
_cod_data_source_block           vnu10-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1532464.cif.
;
_cod_original_sg_symbol_H-M      p6/mmm
_cod_database_code               1532464