Olefin Metathesis Catalysts ContainingN,N′-Diamidocarbenes
Moerdyk, Jonathan P.; Bielawski, Christopher W.; Organometallics 30 (2011) 2278–; doi:10.1021/om200061c

data_4064350
_publ_section_title
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 Olefin Metathesis Catalysts ContainingN,N&#x2032;-Diamidocarbenes
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_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2278
_journal_paper_doi               10.1021/om200061c
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         N,N-(Mes)2-4,6-diketo-5-(Me)2-1-Ir(CO)2Cl
_chemical_formula_sum            'C26 H28 Cl Ir N2 O4'
_chemical_formula_weight         660.15
_chemical_name_common            6-KetoMes-IrCOCl
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.801(3)
_cell_length_b                   8.9845(18)
_cell_length_c                   19.229(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2545.8(9)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8247
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    5.384
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+6.3872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                3847
_reflns_number_total             4452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200061c_si_002.cif
_cod_data_source_block           6MesIrCOCl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2545.7(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4064350