Crystallographic characterization of Isomer 2 of Er2@C82 and comparison with Isomer 1 of Er2@C82
Olmstead, Marilyn M.; Lee, Hon Man; Stevenson, Steve; Dorn, Harry C.; Balch, Alan L.; Chemical Communications  (2002) 2688–; doi:10.1039/b209270k

data_7114071
_publ_section_title
;
 Crystallographic characterization of Isomer 2 of Er2@C82 and comparison
 with Isomer 1 of Er2@C82
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2688
_journal_paper_doi               10.1039/b209270k
_journal_year                    2002
_chemical_formula_sum            'C128 H54 Er2 N4 Ni'
_chemical_formula_weight         2040.98
_chemical_name_common            Er~2~@C~82~^.^Ni(OEP)^.^2benzene
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                85.57(3)
_cell_angle_beta                 86.06(3)
_cell_angle_gamma                61.82(3)
_cell_formula_units_Z            2
_cell_length_a                   14.715(3)
_cell_length_b                   14.799(3)
_cell_length_c                   19.758(4)
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.1
_cell_volume                     3778.8(17)
_computing_cell_refinement       Mosflm
_computing_data_collection       BluIce
_computing_data_reduction        Mosflm
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'BL 11-1, SSRL'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44078
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         9533
_refine_ls_number_restraints     439
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.1234
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1578P)^2^+51.1973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3070
_refine_ls_wR_factor_ref         0.3099
_reflns_number_gt                8993
_reflns_number_total             9533
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b209270k.txt
_cod_data_source_block           mn1245
_cod_original_cell_volume        3778.7(13)
_cod_database_code               7114071