Poly-carbon chemistry: reactions of the multi-site coordinated diyndiyl ligand in {Fe2(CO)6(μ-PPh2)}2(μ-η1,η2∶μ-η1,η2-CC‒CC) with the nucleophiles P(OMe)3 and NHEt2
Low, Paul J.; Carty, Arthur J.; Udachin, Konstantin A.; Enright, Gary D.; Chemical Communications  (2001) 411–; doi:10.1039/b009797g

data_7114932
_publ_section_title
;
 Poly-carbon chemistry: reactions of the multi-site coordinated diyndiyl
 ligand in
 {Fe2(CO)6(\m-PPh2)}2(\m-\h1,\h2&#x2236;\m-\h1,\h2-C&#xE007;C--C&#xE007;C)
 with the nucleophiles P(OMe)3 and NHEt2
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              411
_journal_paper_doi               10.1039/b009797g
_journal_year                    2001
_chemical_formula_sum            'C44 H31 Fe4 N O12 P2'
_chemical_formula_weight         1051.04
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.081(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.793(4)
_cell_length_b                   11.6394(12)
_cell_length_c                   19.5520(19)
_cell_measurement_temperature    173(2)
_cell_volume                     8855.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_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  0.1178
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33404
_diffrn_reflns_theta_full        21.50
_diffrn_reflns_theta_max         21.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.420
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         10058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.424
_refine_ls_shift/su_mean         0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+24.9712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                6687
_reflns_number_total             10058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009797g.txt
_cod_data_source_block           p47
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+24.9712P] 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^)+(0.0569P)^2^+24.9712P] 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        8855.2(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114932