Interplay between an elusive 4-(isopropylamino)imidazol-2-ylidene and its isolable mesoionic tautomer, and associated reactivities
Vincent Cesar; Jean-Christophe Tourneux; Nadia Vujkovic; Remy Brousses; Noel Lugan; Guy Lavigne; Chem. Commun. 48 (2012) 2349–; doi:10.1039/c2cc17870b

data_7107398
_publ_section_title
;
 Interplay between an elusive 4-(isopropylamino)imidazol-2-ylidene and its
 isolable mesoionic tautomer, and associated reactivities
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              2349
_journal_paper_doi               10.1039/c2cc17870b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C32 H41 Cl N3 O Rh'
_chemical_formula_sum            'C32 H41 Cl N3 O Rh'
_chemical_formula_weight         622.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-04-21T08:50:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.110(5)
_cell_angle_beta                 86.360(5)
_cell_angle_gamma                88.950(5)
_cell_formula_units_Z            2
_cell_length_a                   8.355(5)
_cell_length_b                   12.164(5)
_cell_length_c                   15.375(5)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      40.62
_cell_measurement_theta_min      2.09
_cell_volume                     1557.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Apex II'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_number            13874
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'TWINABS (Bruker, V1.05)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
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_refine_diff_density_max         0.661
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_refine_ls_number_reflns         13784
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_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0813P)^2^+3.4843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                12973
_reflns_number_total             13874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17870b.txt
_cod_data_source_block           complex_8
_cod_original_cell_volume        1557.3(12)
_cod_database_code               7107398