N-Alkoxyimidazolylidene Transition-Metal Complexes: Application to [5+2] and [4+2] Cycloaddition Reactions
Gómez, Fernando J.; Kamber, Nahrain E.; Deschamps, Nicole M.; Cole, Adam P.; Wender, Paul A.; Waymouth, Robert M.; Organometallics 26 (2007) 4541–; doi:10.1021/om700493y

data_4073605
_publ_section_title
;
 N-Alkoxyimidazolylidene Transition-Metal Complexes:&#x00A0; Application
 to [5+2] and [4+2] Cycloaddition Reactions
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4541
_journal_paper_doi               10.1021/om700493y
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C27 H32 Br N2 O Rh'
_chemical_formula_weight         583.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.2840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8335(10)
_cell_length_b                   23.564(2)
_cell_length_c                   12.1408(11)
_cell_measurement_reflns_used    3209
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2
_cell_volume                     2846.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker-Siemens SMART 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12590
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.594
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0386P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                2921
_reflns_number_total             4663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700493y-file001.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2847.0(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4073605