Bis-rhodium hexaphyrins: metalation of [28]hexaphyrin and a smooth Hückel aromatic-antiaromatic interconversion.
Rath, Harapriya; Aratani, Naoki; Lim, Jong Min; Lee, Jae Seok; Kim, Dongho; Shinokubo, Hiroshi; Osuka, Atsuhiro; Chemical communications (Cambridge, England) 34 (2009) 3762–3764; doi:10.1039/b905859a

data_7104577
_publ_section_title
;
 Bis-rhodium hexaphyrins: metalation of [28]hexaphyrin and a smooth
 H\"uckel aromatic-antiaromatic interconversion.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3762
_journal_page_last               3764
_journal_paper_doi               10.1039/b905859a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety
'2(C70 H14 F30 N6 O4 Rh2), 1.59(C8 H18), 5.81(C7 H8)'
_chemical_formula_sum            'C193.44 H103.19 F60 N12 O8 Rh4'
_chemical_formula_weight         4269.5
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.895(12)
_cell_angle_beta                 67.008(11)
_cell_angle_gamma                72.583(12)
_cell_formula_units_Z            1
_cell_length_a                   15.218(5)
_cell_length_b                   17.094(6)
_cell_length_c                   18.776(6)
_cell_measurement_reflns_used    31096
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4285(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40647
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1332
_refine_ls_number_reflns         19304
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0920P)^2^+1.6037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                13319
_reflns_number_total             19304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905859a.txt
_cod_data_source_block           shelxl
_cod_database_code               7104577