N-Heterocyclic carbene ligands bearing hydrophilic and/or hydrophobic chains: Rh(i) and Pd(ii) complexes and their catalytic activity
Ohta, Hidetoshi; Fujihara, Tetsuaki; Tsuji, Yasushi; Dalton Transactions  (2008) 379–; doi:10.1039/b715412g

data_7003310
_publ_section_title
;
 N-Heterocyclic carbene ligands bearing hydrophilic and/or hydrophobic
 chains: Rh(i) and Pd(ii) complexes and their catalytic activity
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              379
_journal_paper_doi               10.1039/b715412g
_journal_year                    2008
_chemical_formula_moiety         'C97 H172 Cl N2 O6 Rh '
_chemical_formula_sum            'C97 H172 Cl N2 O6 Rh'
_chemical_formula_weight         1600.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.3(9)
_cell_angle_beta                 88.4(9)
_cell_angle_gamma                61.4(3)
_cell_formula_units_Z            2
_cell_length_a                   10.179(10)
_cell_length_b                   12.521(16)
_cell_length_c                   41.57(16)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      1.5
_cell_volume                     4628(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2002
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            42288
_diffrn_reflns_theta_full        29.53
_diffrn_reflns_theta_max         29.53
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1756.00
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         8854
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.5000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                8854
_reflns_number_total             21826
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b715412g.txt
_cod_data_source_block           5c
_cod_original_cell_volume        4629(19)
_cod_original_formula_sum        'C97 H172 Cl N2 O6 Rh '
_cod_database_code               7003310