Reactions of [Fe3(µ3-Q)(CO)9]2‒ (Q = Se, Te) with organic and organometallic dihalides of group 15 elements ‒ an approach to functionalised clusters
Konchenko, Sergei N.; Pushkarevsky, Nikolai A.; Virovets, Alexander V.; Scheer, Manfred; Dalton Transactions  (2003) 581–; doi:10.1039/b210839a

data_7012426
_publ_section_title
;
 Reactions of [Fe3(&#x00B5;3-Q)(CO)9]2-- (Q = Se, Te) with organic and
 organometallic dihalides of group 15 elements -- an approach to
 functionalised clusters
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              581
_journal_paper_doi               10.1039/b210839a
_journal_year                    2003
_chemical_formula_sum            'C23.5 H17 Bi Fe4 O11 Se'
_chemical_formula_weight         986.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.682(6)
_cell_length_b                   11.118(2)
_cell_length_c                   18.514(4)
_cell_measurement_reflns_used    997
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.25
_cell_volume                     5904(2)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    SIEMENS-XP
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       phi-scans
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14580
_diffrn_reflns_theta_full        24.07
_diffrn_reflns_theta_max         24.07
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.148
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_correction_T_min  0.7623
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'program faceit'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                3314
_reflns_number_total             4625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210839a.txt
_cod_data_source_block           fin
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C23.50 H17 Bi Fe4 O11 Se'
_cod_database_code               7012426