Selective oxygenation of amphiphilic thiacalix[3]pyridine Rh(I) diene complexes in both water and organic solvents.
Nishioka, Takanori; Onishi, Yusuke; Nakajo, Kunio; Guo-Xin, Jin; Tanaka, Rika; Kinoshita, Isamu; Dalton transactions (Cambridge, England : 2003)  (2005) 2130–2137; doi:10.1039/b503924j

data_7008532
_publ_section_title
;
 Selective oxygenation of amphiphilic thiacalix[3]pyridine Rh(I) diene
 complexes in both water and organic solvents.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2130
_journal_page_last               2137
_journal_paper_doi               10.1039/b503924j
_journal_year                    2005
_chemical_formula_moiety         '[(Py3S3)Rh(codOH)](BPh4)'
_chemical_formula_sum            'C47 H41 B N3 O Rh S3'
_chemical_formula_weight         873.76
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.504(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.569(1)
_cell_length_b                   32.467(5)
_cell_length_c                   12.727(2)
_cell_measurement_reflns_used    6367
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     3928.5(10)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.71
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28849
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1800.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.95
_refine_ls_abs_structure_Flack   0.17(4)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         15032
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0730P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                9620
_reflns_number_total             15032
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b503924j.txt
_cod_data_source_block           8[(Py3S3)Rh(codOH)](BPh4)
_cod_original_cell_volume        3928.6(10)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C47 H41 B N3 O S3 Rh '
_cod_database_code               7008532