A selenium-bridged mixed-metal cluster, (CO)~5~(PPh~3~)~2~FePt~2~(μ~3~-Se)
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Tung, Shu-Fang; Dash, Aswini K.; Mathur, Pradeep; Acta Crystallographica Section C 55 (1999) 1250–1253; doi:10.1107/S0108270199004837

data_2008770
_publ_section_title
;
 A selenium-bridged mixed-metal cluster,
 (CO)~5~(PPh~3~)~2~FePt~2~(\m~3~-Se)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1250
_journal_page_last               1253
_journal_paper_doi               10.1107/S0108270199004837
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Fe Pt2 Se (C18 H15 P)2 (C O)5]'
_chemical_formula_sum            'C41 H30 Fe O5 P2 Pt2 Se'
_chemical_formula_weight         1189.58
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.170(10)
_cell_angle_beta                 80.870(10)
_cell_angle_gamma                73.72(2)
_cell_formula_units_Z            2
_cell_length_a                   10.598(2)
_cell_length_b                   10.880(3)
_cell_length_c                   18.8240(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.61
_cell_measurement_theta_min      9.04
_cell_volume                     2005.2(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12211
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.345
_exptl_absorpt_correction_T_max  0.272
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.729
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         11625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0653P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                7492
_reflns_number_total             11625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1064.cif
_cod_data_source_block           I
_cod_original_cell_volume        2005.3(7)
_cod_database_code               2008770