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_7015609
_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            'C55 H54 Cl2 Cu6 Fe8 N10 O24'
_chemical_formula_weight         2138.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             09-02-04
_audit_creation_method           'from The Personal SDP version 2.1.1'
_cell_angle_alpha                90
_cell_angle_beta                 94.270(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9712(8)
_cell_length_b                   26.5870(15)
_cell_length_c                   20.2166(11)
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    120
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     7488.7(7)
_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      120
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.963
_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       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_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         276
_exptl_absorpt_coefficient_mu    3.319
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_description       prism
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.310
_refine_diff_density_max         2.175
_refine_diff_density_min         -1.525
_refine_ls_goodness_of_fit_all   0.978
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     949
_refine_ls_number_reflns         19768
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c0dt01766c.txt
_cod_data_source_block           compound_{[N(Et)4]2}7.CH2Cl2
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7015609
_diffrn_reflns_number_total      159930
_diffrn_reflns_number_independent 19768
_r_int                           0.0299
_total_number_of_frames          2520
_time_per_frame_seconds          20
_frame_width_degrees             0.50
_detector_sample_distance_cm     6.00
_refine_ls_r2_factor_all         0.055
_refine_ls_r2_factor_gt          0.055
_refine_ls_wr2_factor_ref        0.090
_refine_ls_r1_factor_((i>2\s(i)) 0.034
_reflections_with_i>2\s(i)       13710
_refine_diff_density_esd         0.355