Heterobismetal Complexes of [26]Hexaphyrin(1.1.1.1.1.1)
Shigeki Mori; Atsuhiro Osuka; Inorganic Chemistry 47 (2008) 3937–3939; doi:10.1021/ic8004147

data_4305125
_publ_section_title
;
Heterobismetal Complexes of [26]Hexaphyrin(1.1.1.1.1.1)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3937
_journal_page_last               3939
_journal_paper_doi               10.1021/ic8004147
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C90.27 H48.82 Au Cl5.59 F30 N8 Rh'
_chemical_formula_weight         2313.47
_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                105.845(13)
_cell_angle_beta                 107.214(10)
_cell_angle_gamma                111.515(12)
_cell_formula_units_Z            2
_cell_length_a                   17.223(4)
_cell_length_b                   17.784(7)
_cell_length_c                   18.132(6)
_cell_measurement_reflns_used    34922
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     4457(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41660
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  0.8166
_exptl_absorpt_correction_T_min  0.3640
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2271
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.304
_refine_diff_density_min         -2.481
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         19767
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0870P)^2^+10.0569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                16415
_reflns_number_total             19767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8004147-file004.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        4457(2)
_cod_database_code               4305125