A Weak Donor, Planar Chelating Bitriazole N-Heterocyclic Carbene Ligand for Ruthenium(II), Palladium(II), and Rhodium
Poyatos, Macarena; McNamara, William; Incarvito, Chris; Clot, Eric; Peris, Eduardo; Crabtree, Robert H.; Organometallics 27 (2008) 2128–; doi:10.1021/om800021c

data_4071179
_publ_section_title
;
 A Weak Donor, Planar Chelating Bitriazole N-Heterocyclic Carbene Ligand
 for Ruthenium(II), Palladium(II), and Rhodium
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2128
_journal_paper_doi               10.1021/om800021c
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C22 H32 I2 N6 Rh2'
_chemical_formula_weight         840.16
_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                103.63(3)
_cell_angle_beta                 100.11(3)
_cell_angle_gamma                105.71(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7286(17)
_cell_length_b                   12.243(2)
_cell_length_c                   13.855(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1339.1(6)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w 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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11084
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    3.559
_exptl_absorpt_correction_T_max  0.7173
_exptl_absorpt_correction_T_min  0.5363
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                5376
_reflns_number_total             6550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800021c-file003.cif
_cod_data_source_block           ep02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1339.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071179