The reactions of heterocyclic organotellurium and selenium compounds with triiron dodecacarbonyl
Majeed, Zulfiqar; McWhinnie, William R.; Paxton, Keith; Hamor, Thomas A.; Journal of the Chemical Society, Dalton Transactions  (1998) 3947–; doi:10.1039/a805881d

data_7027035
_publ_section_title
;
 The reactions of heterocyclic organotellurium and selenium compounds with
 triiron dodecacarbonyl
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3947
_journal_paper_doi               10.1039/a805881d
_journal_year                    1998
_chemical_formula_sum            'C15 H6 Fe3 O8 Se'
_chemical_formula_weight         560.71
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2640(10)
_cell_length_b                   15.591(2)
_cell_length_c                   13.628(2)
_cell_measurement_reflns_used    10382
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.0
_cell_volume                     1741.5(4)
_computing_cell_refinement
;
 Unit cell dimensions were obtained by post refinement of the full data 
set.
;
_computing_molecular_graphics    'ORTEP (see reference 13)'
_computing_structure_refinement  'SHELXL-93 (see reference 12)'
_computing_structure_solution    'Texsan (see reference 11)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku area detector diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10382
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    4.597
_exptl_absorpt_correction_type
;
 Specific absorption corrections not applied. Averaging of symmetry
 equivalent reflections for small near equi-dimensional crystal
 will minimize absorption effects.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.166
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_obs          0.0366
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0564P)^2^+0.8212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1009
_refine_ls_wR_factor_obs         0.0985
_reflns_number_observed          2733
_reflns_number_total             2899
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            805881dsup1.cif
_cod_data_source_block           zuln188
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0564P)^2^+0.8212P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0564P)^2^+0.8212P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027035