Secondary Coordination Sphere Interactions Facilitate the Insertion Step in an Iridium(III) CO2 Reduction Catalyst
Timothy J. Schmeier; Graham E. Dobereiner; Robert H. Crabtree; Nilay Hazari; Journal of the American Chemical Society 133 (2011) 9274–9277; doi:10.1021/ja2035514

data_4106311
_publ_contact_author
;
 Dr N. Hazari           
 The Department of Chemistry 
 Yale University 
 P. O. Box 208107 
 New Haven 
 Connecticut 06520 USA.
;
_publ_contact_author_email       nilay.hazari@yale.edu
_publ_contact_author_fax         '+1 203 432 6144'
_publ_contact_author_phone       '+1 203 432 0885'
_publ_section_title
;
 Secondary Coordination Sphere Interactions Facilitate the Insertion Step
 in an Iridium(III) CO2 Reduction Catalyst
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9274
_journal_page_last               9277
_journal_paper_doi               10.1021/ja2035514
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'Ir P2 O2 N C17 H40'
_chemical_formula_sum            'C17 H40 Ir N O2 P2'
_chemical_formula_weight         544.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2009-12-23
_audit_creation_method           'by CrystalStructure 3.8'
_audit_update_record
;
These are the CIF format data (1 compound) for the paper 

"Secondary Coordination Sphere Interactions Facilitate the Insertion Step in an Iridium(III) CO2 Reduction Catalyst"

Timothy J. Schmeier, Graham E. Dobereiner, Robert H. Crabtree and Nilay Hazari
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.198(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
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_cell_length_b                   7.709(3)
_cell_length_c                   32.443(12)
_cell_measurement_reflns_used    3069
_cell_measurement_temperature    223
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      5.98
_cell_volume                     4165(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD (SCX mini)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0932
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_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            29618
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.591
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       Chip
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_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
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_refine_diff_density_max         1.070
_refine_diff_density_min         -0.790
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         9487
_refine_ls_number_restraints     4
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           '_Compound2'
_cod_original_formula_sum        'Ir P2 O2 N C17 H40'
_cod_database_code               4106311