Reaction of Unconjugated Dienes with [Fe(R2P(CH2)nPR2)] Species†
Geier, S.; Goddard, R.; Holle, S.; Jolly, P. W.; Krüger, C.; Lutz, F.; Organometallics 16 (1997) 1612–; doi:10.1021/om9610004

data_4078326
_publ_section_title
;
 Reaction of Unconjugated Dienes with [Fe(R2P(CH2)nPR2)] Species&#x2020;
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1612
_journal_paper_doi               10.1021/om9610004
_journal_volume                  16
_journal_year                    1997
_chemical_formula_structural     '((C2 H5)3 P)2 Fe (C6 H8)'
_chemical_formula_sum            'C18 H40 Fe P2'
_chemical_formula_weight         374.29
_chemical_melting_point          ?
_chemical_name_systematic
; 
 1,5-hexadienebis(triethylphosphine)iron(0) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.75(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.164(7)
_cell_length_b                   14.396(9)
_cell_length_c                   16.035(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      11.3
_cell_volume                     2113(2)
_computing_cell_refinement       'EXPRESS / CAD4 software (Enraf-Nonius, 1995)'
_computing_data_collection       'EXPRESS / CAD4 software (Enraf-Nonius, 1995)'
_computing_data_reduction        'DATAP (Coppens, et al. 1965)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1983)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.46
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_refine_diff_density_max         0.595
_refine_diff_density_min         -0.943
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.024
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.024
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_obs          0.0451
_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^)+(0.0905P)^2^+1.2173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1416
_refine_ls_wR_factor_obs         0.1274
_reflns_number_observed          4980
_reflns_number_total             6129
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om1612.cif
_cod_data_source_block           2169
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_geom_bond_publ_flag' value
'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (43 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+1.2173P] 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^)+(0.0905P)^2^+1.2173P] 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        2112.9(22)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4078326