Flexible coordination of bulky amidinates and guanidinates towards rhodium(i): conversion of kinetic to thermodymanic isomers
Jones, Cameron; Mills, David P.; Stasch, Andreas; Dalton Transactions  (2008) 4799–4804; doi:10.1039/b806542j

data_7004396
_publ_section_title
;
 Flexible coordination of bulky amidinates and guanidinates towards
 rhodium(i): conversion of kinetic to thermodymanic isomers
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4799
_journal_page_last               4804
_journal_paper_doi               10.1039/b806542j
_journal_year                    2008
_chemical_formula_sum            'C39 H60 N3 Rh'
_chemical_formula_weight         673.81
_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                102.33(3)
_cell_angle_beta                 98.74(3)
_cell_angle_gamma                108.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.163(2)
_cell_length_b                   10.502(2)
_cell_length_c                   19.025(4)
_cell_measurement_temperature    123(2)
_cell_volume                     1825.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13308
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.489
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0572P)^2^+1.7978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                6534
_reflns_number_total             7394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806542j.txt
_cod_data_source_block           compound2
_cod_original_cell_volume        1825.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004396