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_4084883
_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            'C35 H39 Cl6 N3 Ru2'
_chemical_formula_weight         916.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.289(3)
_cell_angle_beta                 106.457(3)
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_cell_length_a                   10.7501(8)
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_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.62
_cell_volume                     1893.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       12
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_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_correction_T_min  0.7881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
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_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         1.866
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_refine_ls_R_factor_all          0.0665
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+3.8774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5047
_reflns_number_total             6624
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om500876k_si_003.cif
_cod_data_source_block           ssout
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      'P-1   '
_cod_database_code               4084883