Addition of C-C and C-H bonds by pincer-iridium complexes: a combined experimental and computational study.
Laviska, David A.; Guan, Changjian; Emge, Thomas J.; Wilklow-Marnell, Miles; Brennessel, William W.; Jones, William D.; Krogh-Jespersen, Karsten; Goldman, Alan S.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16354–16365; doi:10.1039/c4dt02043j

data_7032549
_publ_section_title
;
 Addition of C-C and C-H bonds by pincer-iridium complexes: a combined
 experimental and computational study.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16354
_journal_page_last               16365
_journal_paper_doi               10.1039/c4dt02043j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C37 H51 Ir O P2, 0.167(C5 H12)'
_chemical_formula_sum            'C37.83 H53 Ir O P2'
_chemical_formula_weight         777.94
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
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_cell_length_c                   21.131(7)
_cell_measurement_reflns_used    8635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.47
_cell_measurement_theta_min      2.33
_cell_volume                     15704(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.561
_diffrn_reflns_theta_min         1.254
_exptl_absorpt_coefficient_mu    3.946
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINE (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       lathe
_exptl_crystal_F_000             7110
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.598
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         12685
_refine_ls_number_restraints     562
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10277
_reflns_number_total             12685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02043j3.cif
_cod_data_source_block           biphenco_R3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7032547--7032549.cif.
;
_cod_original_cell_volume        15703(9)
_cod_database_code               7032549
_shelx_estimated_absorpt_t_min   0.276
_shelx_estimated_absorpt_t_max   0.718
_shelxl_version_number           2013-4
_shelx_res_checksum              91654