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_7104578
_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 H12 F30 N6 O4 Rh2), 2(C8 H18), 5(C7 H8)'
_chemical_formula_sum            'C191 H100 F60 N12 O8 Rh4'
_chemical_formula_weight         4241.46
_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                76.745(3)
_cell_angle_beta                 72.569(2)
_cell_angle_gamma                73.247(3)
_cell_formula_units_Z            1
_cell_length_a                   15.529(2)
_cell_length_b                   17.342(2)
_cell_length_c                   17.546(3)
_cell_measurement_reflns_used    5975
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.35
_cell_volume                     4263.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23233
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9272
_exptl_absorpt_correction_T_min  0.8025
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2113
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.359
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         16840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0494P)^2^+23.9864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                13596
_reflns_number_total             16840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905859a.txt
_cod_data_source_block           90204ra
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104578