A Chiral Pentadecanuclear Metallamacrocycle with a Sextuple Twisted Möbius Topology
Rohith P. John; Mira Park; Dohyun Moon; Kyungjin Lee; Seunghee Hong; Yang Zou; Chang Seop Hong; Myoung Soo Lah; Journal of the American Chemical Society 129 (2007) 14142–14143; doi:10.1021/ja075945w

data_4110176
_publ_section_title
;
 A Chiral Pentadecanuclear Metallamacrocycle with a Sextuple Twisted
 M\"obius Topology
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14142
_journal_page_last               14143
_journal_paper_doi               10.1021/ja075945w
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C258 H198 Mn15 N36 O60'
_chemical_formula_weight         5586.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   27.816(4)
_cell_length_b                   27.816(4)
_cell_length_c                   26.484(5)
_cell_measurement_reflns_used    21641
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      1.13
_cell_volume                     17746(5)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            114017
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_correction_T_min  0.8373
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_description       Block
_exptl_crystal_F_000             5706
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(3)
_refine_ls_extinction_coef       0.00115(19)
_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   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         21641
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0897
_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^)+(0.1791P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2676
_reflns_number_gt                9349
_reflns_number_total             21641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075945wsi20070927_063600.cif
_cod_data_source_block           p6_82he
_cod_original_cell_volume        17747(5)
_cod_database_code               4110176