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_7015605
_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            'C164 H136 Cu4 Fe8 O26 P10'
_chemical_formula_weight         3533.43
_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             09-02-07
_audit_creation_method           'from The Personal SDP version 2.1.1'
_cell_angle_alpha                97.503(1)
_cell_angle_beta                 106.886(2)
_cell_angle_gamma                99.215(1)
_cell_formula_units_Z            1
_cell_length_a                   12.2567(7)
_cell_length_b                   17.5161(10)
_cell_length_c                   19.6579(11)
_cell_measurement_reflns_used    8070
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     3915.6(4)
_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      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.971
_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       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         294
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       prism
_exptl_crystal_F_000             1802
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.270
_refine_diff_density_max         1.816
_refine_diff_density_min         -0.983
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     955
_refine_ls_number_reflns         19990
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.009
_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_{[Cu(dppe)4]2}3.2THF
_cod_database_code               7015605
_diffrn_reflns_number_total      72908
_diffrn_reflns_number_independent 19990
_r_int                           0.0271
_total_number_of_frames          3660
_time_per_frame_seconds          15
_frame_width_degrees             0.33
_detector_sample_distance_cm     6.00
_refine_ls_r2_factor_all         0.068
_refine_ls_r2_factor_gt          0.068
_refine_ls_wr2_factor_ref        0.093
_refine_ls_r1_factor_((i>2\s(i)) 0.040
_reflections_with_i>2\s(i)       12989
_refine_diff_density_esd         0.254