Ferrocenyldiselenolate-Stabilized Copper−Selenium Clusters
Nitschke, Christian; Fenske, Dieter; Corrigan, John F.; Inorganic Chemistry 45 (2006) 9394–9401; doi:10.1021/ic061111n

data_4332930
_publ_section_title
;
 Ferrocenyldiselenolate-Stabilized Copper&#x2212;Selenium Clusters
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9394
_journal_page_last               9401
_journal_paper_doi               10.1021/ic061111n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C56 H100 Cu4 Fe2 P4 Se4'
_chemical_formula_weight         1578.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.98(3)
_cell_angle_beta                 79.34(3)
_cell_angle_gamma                67.29(3)
_cell_formula_units_Z            2
_cell_length_a                   13.211(3)
_cell_length_b                   15.683(3)
_cell_length_c                   17.868(4)
_cell_measurement_reflns_used    26916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3
_cell_volume                     3334.5(15)
_computing_cell_refinement       'kuma ccd'
_computing_data_collection       'kuma ccd'
_computing_data_reduction        'kuma ccd'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.646
_diffrn_measurement_device_type  'stoe stadi 4'
_diffrn_measurement_method       'four-circle ccd detector'
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26780
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.77
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    3.988
_exptl_absorpt_correction_T_max  0.2404
_exptl_absorpt_correction_T_min  0.1814
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.479
_refine_diff_density_min         -2.031
_refine_diff_density_rms         0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         14663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1058P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                10695
_reflns_number_total             14663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061111nsup1.cif
_cod_data_source_block           cn1591_(2)
_cod_original_cell_volume        3334.6(11)
_cod_database_code               4332930