Iron carbonyl cluster-incorporated Cu(i) NHC complexes in homocoupling of arylboronic acids: an effective [TeFe3(CO)9](2-) ligand.
Lin, Chien-Nan; Huang, Chung-Yi; Yu, Chia-Chi; Chen, Yen-Ming; Ke, Wei-Ming; Wang, Guan-Jung; Lee, Gon-Ann; Shieh, Minghuey; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16675–16679; doi:10.1039/c5dt03242c

data_7036267
_publ_section_title
;
 Iron carbonyl cluster-incorporated Cu(i) NHC complexes in homocoupling of
 arylboronic acids: an effective [TeFe3(CO)9](2-) ligand.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16675
_journal_page_last               16679
_journal_paper_doi               10.1039/c5dt03242c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C18 H12 Cu2 Fe3 N4 O9 Te'
_chemical_formula_sum            'C18 H12 Cu2 Fe3 N4 O9 Te'
_chemical_formula_weight         850.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-19 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6462(5)
_cell_length_b                   16.1627(5)
_cell_length_c                   9.3673(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2520.25(14)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            15760
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    4.535
_exptl_absorpt_correction_T_max  0.6598
_exptl_absorpt_correction_T_min  0.2776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2003'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.163
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.333
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                1998
_reflns_number_total             2281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03242c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7036266--7036269.cif.'
_cod_database_code               7036267