Competitive Activation of a Methyl C−H Bond of Dimethylformamide at an Iridium Center
Scott, Valerie J.; Henling, Lawrence M.; Day, Michael W.; Bercaw, John E.; Labinger, Jay A.; Organometallics 28 (2009) 4229–; doi:10.1021/om9002413

data_4069517
_publ_section_title
;
 Competitive Activation of a Methyl C&#x2212;H Bond of Dimethylformamide
 at an Iridium Center
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              4229
_journal_paper_doi               10.1021/om9002413
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C24 H20 As, C4 H5 Cl2 I Ir N O2'
_chemical_formula_sum            'C28 H25 As Cl2 I Ir N O2'
_chemical_formula_weight         872.41
_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                90.0840(10)
_cell_angle_beta                 107.5490(10)
_cell_angle_gamma                94.2860(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0906(3)
_cell_length_b                   10.4936(3)
_cell_length_c                   14.0657(4)
_cell_measurement_reflns_used    74084
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.48
_cell_measurement_theta_min      2.44
_cell_volume                     1415.63(7)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 30 settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            128447
_diffrn_reflns_theta_full        49.96
_diffrn_reflns_theta_max         49.96
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    7.181
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_correction_T_min  0.4225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1, Bruker_AXS, Madison, WI.'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
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_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                19699
_reflns_number_total             24422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9002413_si_001.cif
_cod_data_source_block           vjs31
_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.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' 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:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069517