Synthesis and Characterization of the Dodecahexaynediyldiiron Complex, Fp*−(C⋮C)6−Fp* [Fp*= Fe(η5-C5Me5)(CO)2], the Longest Structurally Characterized Polyynediyl Complex
Sakurai, Aizoh; Akita, Munetaka; Moro-oka, Yoshihiko; Organometallics 18 (1999) 3241–; doi:10.1021/om990266i

data_4077796
_publ_section_title
;
 Synthesis and Characterization of the Dodecahexaynediyldiiron Complex,
 Fp*&#x2212;(C&#x22EE;C)6&#x2212;Fp* [Fp*= Fe(\h5-C5Me5)(CO)2], the
 Longest Structurally Characterized Polyynediyl Complex
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3241
_journal_paper_doi               10.1021/om990266i
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C36 H30 Fe2 O4'
_chemical_formula_weight         638.30
_chemical_name_common            'compound 1'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 91.064(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.997(5)
_cell_length_b                   14.390(3)
_cell_length_c                   16.705(8)
_cell_measurement_temperature    213(2)
_cell_volume                     3124(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1295
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4588
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.966
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             1320
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_restrained_S_obs      1.019
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_obs          0.0857
_refine_ls_shift/esd_max         0.102
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1965
_refine_ls_wR_factor_obs         0.1712
_reflns_number_observed          3409
_reflns_number_total             4588
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990266i.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3124.0(20)
_cod_database_code               4077796