Light induced catalytic intramolecular hydrofunctionalization of allylphenols mediated by porphyrin rhodium(iii) complexes.
Liu, Xu; Wang, Zikuan; Fu, Xuefeng; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13308–13310; doi:10.1039/c6dt01653g

data_7040056
_publ_section_title
;
 Light induced catalytic intramolecular hydrofunctionalization of
 allylphenols mediated by porphyrin rhodium(iii) complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13308
_journal_page_last               13310
_journal_paper_doi               10.1039/c6dt01653g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C117.35 H97.35 I0.07 N8 O10.93 Rh2'
_chemical_formula_weight         2008.70
_chemical_name_systematic
'(2,3-dihydrobenzofuran-2-yl)methyl rhodium porphyrin'
_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
_audit_update_record
;
2016-04-26 deposited with the CCDC.
2016-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                68.884(4)
_cell_angle_beta                 81.902(6)
_cell_angle_gamma                80.570(5)
_cell_formula_units_Z            2
_cell_length_a                   12.1532(17)
_cell_length_b                   21.943(3)
_cell_length_c                   22.090(3)
_cell_measurement_reflns_used    13314
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      1.6358
_cell_measurement_theta_min      27.4843
_cell_volume                     5399.6(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62197
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8981
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2077
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.388
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1236
_refine_ls_number_reflns         24524
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1556P)^2^+5.2436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2668
_reflns_number_gt                18435
_reflns_number_total             24524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01653g2.cif
_cod_data_source_block           11
_cod_depositor_comments          'Adding full bibliography for 7040056.cif.'
_cod_original_cell_volume        5399.5(12)
_cod_database_code               7040056