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_4078325
_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     '(((C3 H7)2 P)2 C3 H6) Fe (C7 H12)'
_chemical_formula_sum            'C22 H46 Fe P2'
_chemical_formula_weight         428.38
_chemical_melting_point          ?
_chemical_name_systematic
; 
 1,6-heptadiene(1,3-bis{bis(isopropyl)phosphine}propane)iron(0)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 132.53(2)
_cell_angle_gamma                90.00
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_cell_length_b                   15.388(3)
_cell_length_c                   18.536(7)
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_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      10.4
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_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  0.0131
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_diffrn_standards_decay_%        0.0
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       'rectangular prism'
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+23.8600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1251
_reflns_number_observed          4908
_reflns_number_total             5383
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om1612.cif
_cod_data_source_block           2165
_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 (34
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 (71 time).

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^)+(0.0460P)^2^+23.8600P] 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^)+(0.0460P)^2^+23.8600P] 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        4727.3(26)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4078325