Synthesis and characterization of Pd and Pt complexes of 1,3-bis(ferrocenylchalcogeno)propanes: crystal structures of FcSe(CH2)3SeFc and [M{FcE(CH2)3E'Fc}2](PF6)2 (M = Pd, Pt; E, E' = Se, Te; Fc = [Fe(eta5-C5H5)(eta5-C5H4)]).
Jing, Su; Morley, Christopher P.; Webster, Christopher A.; Di Vaira, Massimo; Dalton transactions (Cambridge, England : 2003)  (2006) 4335–4342; doi:10.1039/b604302j

data_7007359
_publ_section_title
;
 Synthesis and characterization of Pd and Pt complexes of
 1,3-bis(ferrocenylchalcogeno)propanes: crystal structures of
 FcSe(CH2)3SeFc and [M{FcE(CH2)3E'Fc}2](PF6)2 (M = Pd, Pt; E, E' = Se,
 Te; Fc = [Fe(eta5-C5H5)(eta5-C5H4)]).
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4335
_journal_page_last               4342
_journal_paper_doi               10.1039/b604302j
_journal_year                    2006
_chemical_formula_moiety         'C23 H24 Fe2 Se2'
_chemical_formula_sum            'C23 H24 Fe2 Se2'
_chemical_formula_weight         570.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                108.13(1)
_cell_angle_beta                 94.07(1)
_cell_angle_gamma                92.25(1)
_cell_formula_units_Z            2
_cell_length_a                   5.875(1)
_cell_length_b                   12.077(2)
_cell_length_c                   15.905(2)
_cell_measurement_reflns_used    4000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      4.1
_cell_volume                     1067.5(3)
_computing_cell_refinement
'Oxford Diffraction software, CrysAlisCCD, Version 1.5'
_computing_data_collection
'Oxford Diffraction software, CrysAlisCCD, Version 1.5'
_computing_data_reduction
'Oxford Diffraction software, CrysAlisRED, Version 1.5'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur 3 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.1145
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10574
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.774
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1986)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.555
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                2220
_reflns_number_total             4281
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b604302j.txt
_cod_data_source_block           js69
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7007359