Carbon−Fluorine Bond Cleavages and Organoiron Ring Transformations: Reaction of a Perfluorosulfanylvinyldiiron(I) Complex with Amines
Guennou-de Cadenet, Karine; Rumin, René; Pétillon, François Y.; Muir, Kenneth W.; Organometallics 19 (2000) 1912–; doi:10.1021/om000003k

data_4077461
_publ_section_title
;
 Carbon&#x2212;Fluorine Bond Cleavages and Organoiron Ring
 Transformations:&#x00A0; Reaction of a Perfluorosulfanylvinyldiiron(I)
 Complex with Amines
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1912
_journal_paper_doi               10.1021/om000003k
_journal_volume                  19
_journal_year                    2000
_chemical_compound_source        'synthesis by authors'
_chemical_formula_sum            'C15 H15 F3 Fe2 N2 O6 S'
_chemical_formula_weight         520.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.010(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3240(10)
_cell_length_b                   14.841(3)
_cell_length_c                   16.296(2)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.3
_cell_measurement_theta_min      8.2
_cell_volume                     2010.4(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1228
_diffrn_reflns_av_sigmaI/netI    0.2687
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1929
_diffrn_reflns_theta_max         22.43
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        59.9
_exptl_absorpt_coefficient_mu    1.608
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.354
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.869
_refine_ls_goodness_of_fit_obs   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_restrained_S_obs      1.010
_refine_ls_R_factor_all          0.2896
_refine_ls_R_factor_obs          0.1235
_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^)+(0.3006P)^2^+25.1995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4648
_refine_ls_wR_factor_obs         0.3092
_reflns_number_observed          766
_reflns_number_total             1773
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000003k.cif
_cod_data_source_block           rr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.3006P)^2^+25.1995P] 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^)+(0.3006P)^2^+25.1995P] 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      P21/c
_cod_database_code               4077461