Synthesis and Characterization of NH-triazole-Bound Rhodium(I) Complexes: Substituted-Group-Controlled Regioselective Coordination
Duan, Haifeng; Sengupta, Sujata; Petersen, Jeffrey L.; Shi, Xiaodong; Organometallics 28 (2009) 2352–; doi:10.1021/om8011163

data_4068816
_publ_section_title
;
 Synthesis and Characterization of NH-triazole-Bound Rhodium(I) Complexes:
 Substituted-Group-Controlled Regioselective Coordination
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2352
_journal_paper_doi               10.1021/om8011163
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C48 H46 N8 O4 Rh2'
_chemical_formula_weight         1004.74
_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                66.485(1)
_cell_angle_beta                 71.600(1)
_cell_angle_gamma                75.371(1)
_cell_formula_units_Z            2
_cell_length_a                   11.1750(9)
_cell_length_b                   14.4740(11)
_cell_length_c                   15.8126(12)
_cell_measurement_reflns_used    5702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.45
_cell_volume                     2201.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15371
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0925P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                7134
_reflns_number_total             9711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8011163_si_002.cif
_cod_data_source_block           1b
_cod_database_code               4068816