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

data_4332933
_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            'C178.2 H293.2 Cu36 Fe6 P12 S1.7 Se24'
_chemical_formula_weight         7379.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.763(4)
_cell_length_b                   21.774(4)
_cell_length_c                   61.137(12)
_cell_measurement_temperature    100(2)
_cell_volume                     26298(9)
_computing_cell_refinement       kumaCCD
_computing_data_collection       kumaCCD
_computing_data_reduction        kumaCCD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.836
_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  0.0937
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            34415
_diffrn_reflns_theta_full        20.46
_diffrn_reflns_theta_max         20.46
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    6.603
_exptl_absorpt_correction_T_max  0.5580
_exptl_absorpt_correction_T_min  0.2419
_exptl_crystal_colour            brown-black
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             14342
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1443
_refine_ls_number_reflns         21914
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1885P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2538
_refine_ls_wR_factor_ref         0.2864
_reflns_number_gt                13273
_reflns_number_total             21914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061111nsup1.cif
_cod_data_source_block           chris2a_(5)
_cod_original_formula_sum        'C178.20 H293.20 Cu36 Fe6 P12 S1.70 Se24'
_cod_database_code               4332933