Probing the C−H Activation of Linear and Cyclic Ethers at (PNP)Ir
Whited, Matthew T.; Zhu, Yanjun; Timpa, Samuel D.; Chen, Chun-Hsing; Foxman, Bruce M.; Ozerov, Oleg V.; Grubbs, Robert H.; Organometallics 28 (2009) 4560–; doi:10.1021/om900395f

data_4069738
_publ_section_title
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 Probing the C&#x2212;H Activation of Linear and Cyclic Ethers at (PNP)Ir
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4560
_journal_paper_doi               10.1021/om900395f
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C30 H48 Ir N O P2'
_chemical_formula_sum            'C30 H48 Ir N O P2'
_chemical_formula_weight         692.83
_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-97
_cell_angle_alpha                67.416(6)
_cell_angle_beta                 70.097(6)
_cell_angle_gamma                72.263(7)
_cell_formula_units_Z            2
_cell_length_a                   10.650(3)
_cell_length_b                   11.288(3)
_cell_length_c                   14.491(4)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.27
_cell_volume                     1481.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.776
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36221
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         34.77
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    4.636
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.023
_refine_diff_density_max         3.219
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         9947
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+2.4636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                7864
_reflns_number_total             9947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900395f_si_001.cif
_cod_data_source_block           mtw98abs
_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 
;
_cod_original_cell_volume        1481.7(7)
_cod_database_code               4069738