The Fate of a Bimetallic Ethylene Dimerization Catalyst: Synthesis and Structure of (dfepe)2Ir2(μ-η1:η3-C4H6)(μ-H)(H) (dfepe = (C2F5)2PCH2CH2P(C2F5)2)
Hoerter, Justin M.; Schnabel, R. Chris; Goodson, Patricia A.; Roddick, Dean M.; Organometallics 18 (1999) 5717–; doi:10.1021/om990659h

data_4077831
_publ_section_title
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 The Fate of a Bimetallic Ethylene Dimerization Catalyst:&#x00A0;
 Synthesis and Structure of (dfepe)2Ir2(\m-\h1:\h3-C4H6)(\m-H)(H) (dfepe =
 (C2F5)2PCH2CH2P(C2F5)2)
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_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5717
_journal_paper_doi               10.1021/om990659h
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C24 H14 F40 Ir2 P4'
_chemical_formula_weight         1570.63
_chemical_name_common            (dfepe)2Ir2(u,n1,n3-C4H6)(H)(u-H)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                67.733(8)
_cell_angle_beta                 82.646(9)
_cell_angle_gamma                86.304(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5987(14)
_cell_length_b                   12.603(2)
_cell_length_c                   15.517(2)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.80
_cell_volume                     2081.5(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8359
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        20%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.744
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.506
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.493
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         7105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_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         0.1243
_refine_ls_wR_factor_obs         0.1177
_reflns_number_observed          6337
_reflns_number_total             7107
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990659h.cif
_cod_data_source_block           jfh004
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

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_sg_symbol_H-M      P-1
_cod_database_code               4077831