Metallohosts with a Heart of Carbon
Edwin C. Constable; Guoqi Zhang; Daniel Häussinger; Catherine E. Housecroft; Jennifer A. Zampese; Journal of the American Chemical Society 133 (2011) 10776–10779; doi:10.1021/ja204888w

data_4106438
_publ_section_title
;
 Metallohosts with a Heart of Carbon
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10776
_journal_page_last               10779
_journal_paper_doi               10.1021/ja204888w
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
'C60 H51 N3 Ni3 O6 S3, C60, C4 H10 O, 0.5(C6 H4 Cl2)'
_chemical_formula_sum            'C127 H63 Cl N3 Ni3 O7 S3'
_chemical_formula_weight         2050.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 98.033(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.302(6)
_cell_length_b                   13.8507(10)
_cell_length_c                   27.326(3)
_cell_measurement_reflns_used    36315
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.21
_cell_measurement_theta_min      3.47
_cell_volume                     17353(3)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w 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  0.1355
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            106200
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       plate
_exptl_crystal_F_000             8408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         18018
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+57.6923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                14202
_reflns_number_total             18018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204888w_si_001_6.cif
_cod_data_source_block           gq264
_cod_original_cell_volume        17352(3)
_cod_original_sg_symbol_Hall     -C2yc
_cod_database_code               4106438