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_7015607
_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            'C26 H25 Cu Fe4 N2 O12'
_chemical_formula_weight         844.43
_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             10-02-08
_audit_creation_method           'from The Personal SDP version 2.1.1'
_cell_angle_alpha                90
_cell_angle_beta                 106.510(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6999(9)
_cell_length_b                   12.4817(7)
_cell_length_c                   18.7043(11)
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      3.0
_cell_volume                     3290.4(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'SMART (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       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_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         147
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       stick
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.502
_refine_ls_goodness_of_fit_all   0.960
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9504
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.006
_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]5
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7015607
_diffrn_reflns_number_total      35420
_diffrn_reflns_number_independent 9504
_r_int                           0.0382
_total_number_of_frames          1030
_time_per_frame_seconds          35
_frame_width_degrees             0.50
_detector_sample_distance_cm     5.00
_refine_ls_r2_factor_all         0.051
_refine_ls_r2_factor_gt          0.051
_refine_ls_wr2_factor_ref        0.069
_refine_ls_r1_factor_((i>2\s(i)) 0.034
_reflections_with_i>2\s(i)       4909
_refine_diff_density_esd         0.273