Stereospecific synthesis and catalytic activity of l-histidylidene metal complexes.
Monney, Angèle; Alberico, Elisabetta; Ortin, Yannick; Müller-Bunz, Helge; Gladiali, Serafino; Albrecht, Martin; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8813–8821; doi:10.1039/c2dt30799e

data_7019622
_publ_section_title
;
 Stereospecific synthesis and catalytic activity of l-histidylidene metal
 complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8813
_journal_page_last               8821
_journal_paper_doi               10.1039/c2dt30799e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C24 H37 Cl2 Ir N3 O4, 2 (C H2 Cl2)'
_chemical_formula_sum            'C26 H41 Cl6 Ir N3 O4'
_chemical_formula_weight         864.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                74.079(3)
_cell_angle_beta                 85.089(2)
_cell_angle_gamma                70.787(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4640(2)
_cell_length_b                   12.6916(4)
_cell_length_c                   17.2532(5)
_cell_measurement_reflns_used    18903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5543
_cell_measurement_theta_min      3.3690
_cell_volume                     1682.98(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43921
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    4.478
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.2669
_exptl_crystal_size_mid          0.1941
_exptl_crystal_size_min          0.1632
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+0.8475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                7710
_reflns_number_total             8591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt30799e.txt
_cod_data_source_block           rac-4
_cod_original_cell_volume        1682.98(8)
_cod_database_code               7019622