Syntheses of the 47 Electron Clusters [(Cp*Fe)3(μ3-X)2] (X = S, Se) and the First Fe/Sn/Se Heterocubane Cluster [(Cp*Fe)3(SnCl3)(μ3-Se)4].DME by the Use of Chalcogenostannate Salts
Christian Zimmermann; Christopher E. Anson; Amanda L. Eckermann; Markus Wunder; Gerda Fischer; Ilka Keilhauer; Erik Herrling; Bernd Pilawa; Oliver Hampe; Florian Weigend; Stefanie Dehnen; Inorganic Chemistry 43 (2004) 4595–4603; doi:10.1021/ic034876t

data_4311313
_publ_contact_author             'Dr. Stefanie Dehnen'
_publ_contact_author_address
; Institut fuer Anorganische Chemie der Universitaet
  Engesserstrasse, Gebaeude 30.45
  D-76128 Karlsruhe
  Deutschland
;
_publ_contact_author_email       dehnen@aoc.uka.de
_publ_contact_author_fax         'Int + 721/608 7021'
_publ_contact_author_phone       'Int + 721/608 2850'
_publ_section_title
;
 Syntheses of the 47 Electron Clusters [(Cp*Fe)3(\m3-X)2] (X = S, Se) and
 the First Fe/Sn/Se Heterocubane Cluster [(Cp*Fe)3(SnCl3)(\m3-Se)4].DME by
 the Use of Chalcogenostannate Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4595
_journal_page_last               4603
_journal_paper_doi               10.1021/ic034876t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C30 H45 Fe3 Se2'
_chemical_formula_weight         731.13
_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                 107.5240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8202(5)
_cell_length_b                   18.0569(9)
_cell_length_c                   16.1900(8)
_cell_measurement_temperature    200(2)
_cell_volume                     3016.4(3)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS, 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ 6.0 (Bruker AXS, 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       '4k CCD detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15117
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.854
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2000)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0050(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                5340
_reflns_number_total             6797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034876tsi20040617_030605_3.cif
_cod_data_source_block           Fe3Se2
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_author_adress' replaced with '_publ_author_address'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
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_cod_database_code               4311313