Intramolecular C−H Bond Activation and Redox Isomerization across Two-Electron Mixed Valence Diiridium Cores
Esswein, Arthur J.; Veige, Adam S.; Piccoli, Paula M. B.; Schultz, Arthur J.; Nocera, Daniel G.; Organometallics 27 (2008) 1073–; doi:10.1021/om7007748

data_4070574
_publ_section_title
;
 Intramolecular C&#x2212;H Bond Activation and Redox Isomerization across
 Two-Electron Mixed Valence Diiridium Cores
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1073
_journal_paper_doi               10.1021/om7007748
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         Ir2(CH3N[P(OCH2CF3)2]2)3H4
_chemical_formula_sum            'C27 H37 F36 Ir2 N3 O12 P6'
_chemical_formula_weight         1849.82
_chemical_name_common            Ir2(tfepma)3H4
_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'
_cell_angle_alpha                80.422(33)
_cell_angle_beta                 79.953(27)
_cell_angle_gamma                61.608(28)
_cell_formula_units_Z            2
_cell_length_a                   11.982(4)
_cell_length_b                   12.206(5)
_cell_length_c                   21.559(8)
_cell_measurement_reflns_used    15565
_cell_measurement_temperature    193
_cell_volume                     2718.6(19)
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 'not applicable to TOF Laue technique'
_diffrn_measured_fraction_theta_max 'not applicable to TOF Laue technique'
_diffrn_measurement_device_type  'IPNS single crystal diffractometer'
_diffrn_measurement_method       'Time-of-flight Laue'
_diffrn_radiation_monochromator  'not applicable to TOF Laue technique'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Intense Pulsed Neutron Source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            15565
_diffrn_reflns_reduction_process '(IPNS ANV2GSAS; local program'
_diffrn_reflns_theta_full        'not applicable to TOF Laue technique'
_diffrn_reflns_theta_max         'not applicable to TOF Laue technique'
_diffrn_reflns_theta_min         'not applicable to TOF Laue technique'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    '0.867 + 0.873\l cm^-1'
_exptl_absorpt_correction_T_max  0.3410
_exptl_absorpt_correction_T_min  0.8405
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(IPNS ANVRED; local program'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          1
_pd_block_id
2007-06-25T09:51|IR2H4_phase1|Paula_M._B._Piccoli||
_pd_phase_name                   'ir2h4 at 193 K'
_cod_data_source_file            om7007748-file008.cif
_cod_data_source_block           IR2H4_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (596
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (509 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C27.00 H37.00 F36.00 Ir2 N3 O12 P6'
_cod_database_code               4070574