Structural variations, electrochemical properties and computational studies on monomeric and dimeric Fe-Cu carbide clusters, forming copper-based staple arrays.
Pergola, Roberto Della; Bruschi, Maurizio; Sironi, Annalisa; Manassero, Mario; Manassero, Carlo; Strumolo, Donatella; Fedi, Serena; Zanello, Piero; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5464–5475; doi:10.1039/c0dt01766c

data_7015606
_publ_section_title
;
 Structural variations, electrochemical properties and computational
 studies on monomeric and dimeric Fe-Cu carbide clusters, forming
 copper-based staple arrays.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5464
_journal_page_last               5475
_journal_paper_doi               10.1039/c0dt01766c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C46 H44 Cu2 Fe8 N4 O24'
_chemical_formula_weight         1610.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             09-02-08
_audit_creation_method           'from The Personal SDP version 2.1.1'
_cell_angle_alpha                103.989(1)
_cell_angle_beta                 104.349(1)
_cell_angle_gamma                93.200(1)
_cell_formula_units_Z            1
_cell_length_a                   10.2603(8)
_cell_length_b                   11.0569(9)
_cell_length_c                   14.1750(11)
_cell_measurement_reflns_used    4556
_cell_measurement_temperature    296
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1500.2(2)
_computing_cell_refinement       'APEX II (Bruker)'
_computing_data_collection       'APEX II (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_refinement
' Full-matrix least-squares (The Personal SDP, 1991)'
_computing_structure_solution
' SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'APEX II (Bruker)'
_diffrn_measurement_method       omega
_diffrn_radiation_detector       'APEX II CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         127
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       plate
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.697
_refine_ls_goodness_of_fit_all   0.990
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         7596
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c0dt01766c.txt
_cod_data_source_block           compound_[(NEt4)2]4
_cod_database_code               7015606
_diffrn_reflns_number_total      19157
_diffrn_reflns_number_independent 7596
_r_int                           0.0307
_total_number_of_frames          1860
_time_per_frame_seconds          10
_frame_width_degrees             0.40
_detector_sample_distance_cm     6.00
_refine_ls_r2_factor_all         0.057
_refine_ls_r2_factor_gt          0.057
_refine_ls_wr2_factor_ref        0.078
_refine_ls_r1_factor_((i>2\s(i)) 0.039
_reflections_with_i>2\s(i)       4551
_refine_diff_density_esd         0.287