Wingtip-Dictated Cyclometalation of N-Heterocyclic Carbene Ligand Framework and Its Implication toward Tunable Catalytic Activity
Semwal, Shrivats; Ghorai, Debasish; Choudhury, Joyanta; Organometallics 33 (2014) 7118–; doi:10.1021/om500876k

data_4084882
_publ_section_title
;
 Wingtip-Dictated Cyclometalation of N-Heterocyclic Carbene Ligand
 Framework and Its Implication toward Tunable Catalytic Activity
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7118
_journal_paper_doi               10.1021/om500876k
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C36 H43 Cl3 Ir2 N4'
_chemical_formula_weight         1022.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
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_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      25.00
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_cell_volume                     3841.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
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_exptl_absorpt_coefficient_mu    7.160
_exptl_absorpt_correction_T_max  0.5981
_exptl_absorpt_correction_T_min  0.3019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_diff_density_max         1.409
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_refine_ls_R_factor_all          0.0297
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_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^)+(0.0293P)^2^+23.8031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                6002
_reflns_number_total             6739
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om500876k_si_003.cif
_cod_data_source_block           sv1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4084882--4084884.cif.
;
_cod_original_cell_volume        3841.0(7)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4084882