A comparative study on NHC-functionalized ternary Se/Te‒Fe‒Cu compounds: synthesis, catalysis, and the effect of chalcogens
Shieh, Minghuey; Liu, Yu-Hsin; Wang, Chih-Chin; Jian, Si-Huan; Lin, Chien-Nan; Chen, Yen-Ming; Huang, Chung-Yi; New Journal of Chemistry 43 (2019) 11832–; doi:10.1039/C9NJ02051A

data_7058537
_publ_section_title
;
 A comparative study on NHC-functionalized ternary Se/Te--Fe--Cu
 compounds: synthesis, catalysis, and the effect of chalcogens
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11832
_journal_paper_doi               10.1039/C9NJ02051A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C27 H20 Cu2 Fe3 N4 O9 Se'
_chemical_formula_sum            'C27 H20 Cu2 Fe3 N4 O9 Se'
_chemical_formula_weight         918.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-12 deposited with the CCDC.    2019-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.308(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.211(2)
_cell_length_b                   18.962(4)
_cell_length_c                   16.852(3)
_cell_measurement_reflns_used    1598
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.30
_cell_volume                     3147.1(11)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16893
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.013
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_min         2.116
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.893
_exptl_absorpt_correction_T_max  0.6968
_exptl_absorpt_correction_T_min  0.5747
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3334
_reflns_number_total             5535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02051a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7058535--7058539.cif.'
_cod_original_cell_volume        3147.3(11)
_cod_database_code               7058537
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.697
_shelx_res_checksum              76528