An orifice design: water insertion into C60
Hashikawa, Yoshifumi; Kizaki, Kazuro; Hirose, Takashi; Murata, Yasujiro; RSC Advances 10 (2020) 40406–40410; doi:10.1039/D0RA09067K

data_7241669
_publ_section_title
;
 An orifice design: water insertion into C60
;
_journal_issue                   66
_journal_name_full               'RSC Advances'
_journal_page_first              40406
_journal_page_last               40410
_journal_paper_doi               10.1039/D0RA09067K
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C97.12 H32.31 N2 O0.59'
_chemical_formula_weight         1236.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2020-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                98.332(5)
_cell_angle_beta                 97.908(5)
_cell_angle_gamma                104.389(6)
_cell_formula_units_Z            2
_cell_length_a                   10.005(4)
_cell_length_b                   12.857(5)
_cell_length_c                   22.495(9)
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      0.93
_cell_volume                     2727.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13432
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9835
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         9533
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+2.2513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                7390
_reflns_number_total             9533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra09067k2.cif
_cod_data_source_block           1n8w_a
_cod_original_cell_volume        2727.2(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7241669