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_7058535
_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         'C13 H6 Cu2 Fe3 N2 O9 Se'
_chemical_formula_sum            'C13 H6 Cu2 Fe3 N2 O9 Se'
_chemical_formula_weight         707.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                85.346(2)
_cell_angle_beta                 79.733(2)
_cell_angle_gamma                68.143(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8011(9)
_cell_length_b                   10.7748(10)
_cell_length_c                   12.1648(12)
_cell_measurement_reflns_used    4949
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      2.523
_cell_volume                     1053.38(18)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0217
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8505
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.701
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.777
_exptl_absorpt_correction_T_max  0.5440
_exptl_absorpt_correction_T_min  0.1373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2003'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+0.2680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3211
_reflns_number_total             3656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02051a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7058535--7058539.cif.'
_cod_database_code               7058535
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.137
_shelx_estimated_absorpt_t_max   0.544
_shelx_res_checksum              39285