Ferrocenyl-Passivated Nanoclusters: Synthesis of [Cu20Se6(Se2fc)4(PR2R‘)10] and [Cu40Se12(Se2fc)8(PPh3)9]
Wallbank, Andrew I.; Borecki, Aneta; Taylor, Nicholas J.; Corrigan, John F.; Organometallics 24 (2005) 788–; doi:10.1021/om049238c

data_4075729
_publ_section_title
;
 Ferrocenyl-Passivated Nanoclusters:&#x00A0; Synthesis of
 [Cu20Se6(Se2fc)4(PR2R&#x2018;)10] and [Cu40Se12(Se2fc)8(PPh3)9]
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              788
_journal_paper_doi               10.1021/om049238c
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C250 H215 Cu40 Fe8 O2 P9 Se28'
_chemical_formula_weight         8729.23
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 95.435(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1482(3)
_cell_length_b                   29.3806(5)
_cell_length_c                   49.789(8)
_cell_measurement_temperature    200(2)
_cell_volume                     30797(5)
_computing_cell_refinement       "'Nonius Collect"
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        "'Nonius Collect"
_computing_molecular_graphics    Schakal
_computing_publication_material  Schakal
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi scansscans'
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            131477
_diffrn_reflns_theta_full        24.12
_diffrn_reflns_theta_max         24.12
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    6.455
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block fragment'
_exptl_crystal_F_000             16744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.040
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2506
_refine_ls_number_reflns         48481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2061
_reflns_number_gt                29044
_reflns_number_total             48481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049238csi20050120_102422.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4075729