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_7003311
_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         'C31 H40 Cl N2 O6 Rh '
_chemical_formula_sum            'C31 H40 Cl N2 O6 Rh'
_chemical_formula_weight         675.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.826(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9534(4)
_cell_length_b                   22.3490(9)
_cell_length_c                   13.4724(6)
_cell_measurement_reflns_used    8159
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2975.7(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    SHELXS97
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.048
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22286
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6767
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0006Fo^2^ + 0.6100\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                5272
_reflns_number_total             6767
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b715412g.txt
_cod_data_source_block           5d
_cod_original_formula_sum        'C31 H40 Cl N2 O6 Rh '
_cod_database_code               7003311