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_4068815
_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 H48 N6 Rh2'
_chemical_formula_weight         914.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.3710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7831(6)
_cell_length_b                   11.0266(6)
_cell_length_c                   30.0545(16)
_cell_measurement_reflns_used    6915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.30
_cell_volume                     4153.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28481
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0524P)^2^+3.2246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                6755
_reflns_number_total             9419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8011163_si_002.cif
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4068815