Crystal structure of the supramolecular adduct 2 C70·5 C6H5OH containing hydrogen-bonded rings of phenol
Schulz-Dobrick, Martin; Panthöfer, Martin; Jansen, Martin; CrystEngComm 8 (2006) 163–; doi:10.1039/b516427c

data_7203220
_publ_section_title
;
 Crystal structure of the supramolecular adduct
 2&#x2009;C70&#x00B7;5&#x2009;C6H5OH containing hydrogen-bonded rings
 of phenol
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              163
_journal_paper_doi               10.1039/b516427c
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         '2(C70), 5(C6 H6 O)'
_chemical_formula_sum            'C170 H30 O5'
_chemical_formula_weight         2152.1
_chemical_name_systematic        'Fullerene [70] phenol co-crystallisate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.139(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.348(3)
_cell_length_b                   19.231(3)
_cell_length_c                   22.047(3)
_cell_measurement_reflns_used    3156
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.01
_cell_measurement_theta_min      2.18
_cell_volume                     8737(2)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'AXS Bruker, SMART APEX'
_diffrn_measurement_method
' \f-scan, \D\f = 0.3\%,, 1800 frames \Dt = 90s/frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29674
_diffrn_reflns_theta_full        21.01
_diffrn_reflns_theta_max         21.01
_diffrn_reflns_theta_min         1.18
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'AXS Bruker, SMART APEX'
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
' SADABS, G.M. Sheldrick, Bruker AXS Inc., Madison, WI (1998).'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4339
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.99
_refine_ls_goodness_of_fit_ref   2.47
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9209
_refine_ls_R_factor_all          0.1996
_refine_ls_R_factor_gt           0.1243
_refine_ls_shift/su_max          0.0042
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                4928
_reflns_number_total             9209
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b516427c.txt
_cod_data_source_block           (I)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7203220