Novel Metalloreagent Cp(CO)2FeP(Se)(OR)2Produced from P−Se Bond Cleavage in the Thermal Reaction of [CpFe(CO)2]2with Phosphor-1,1-diselenolates
Liu, C. W.; Chen, Jem-Min; Santra, Bidyut Kumar; Wen, Sung-Yin; Liaw, Ben-Jie; Wang, Ju-Chun; Inorganic Chemistry 45 (2006) 8820–8822; doi:10.1021/ic061538u

data_4333153
_publ_section_title
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 Novel Metalloreagent Cp(CO)2FeP(Se)(OR)2Produced from P&#x2212;Se Bond
 Cleavage in the Thermal Reaction of [CpFe(CO)2]2with
 Phosphor-1,1-diselenolates
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_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8820
_journal_page_last               8822
_journal_paper_doi               10.1021/ic061538u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C27 H42 Fe2 Hg3 I6 O9 P2 Se2'
_chemical_formula_weight         2205.34
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           133
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2b'
_symmetry_space_group_name_H-M   'P 42/n b c :2'
_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                   20.5872(9)
_cell_length_b                   20.5872(9)
_cell_length_c                   26.0086(17)
_cell_measurement_temperature    293(2)
_cell_volume                     11023.3(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            108266
_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    13.617
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_correction_T_min  0.3789
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    2.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             7872
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.000070(7)
_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   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                2507
_reflns_number_total             4740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061538usup1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      P4(2)/nbc
_cod_database_code               4333153