Synthesis of a distinct water dimer inside fullerene C70
Rui Zhang; Michihisa Murata; Tomoko Aharen; Atsushi Wakamiya; Takafumi Shimoaka,; Takeshi Hasegawa; Yasujiro Murata; Nature Chemistry 8 (2016) 435–441; doi:10.1038/nchem.2464

data_1552020
_publ_section_title
;
 Synthesis of a distinct water dimer inside fullerene C70
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              435
_journal_page_last               441
_journal_paper_doi               10.1038/nchem.2464
_journal_volume                  8
_journal_year                    2016
_chemical_formula_sum            'C114.93 H54.85 Cl1.84 N4 Ni O0.96'
_chemical_formula_weight         1630.99
_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
_cell_angle_alpha                87.4893(9)
_cell_angle_beta                 86.8843(9)
_cell_angle_gamma                60.8258(8)
_cell_formula_units_Z            2
_cell_length_a                   14.3930(11)
_cell_length_b                   14.6571(11)
_cell_length_c                   18.8797(14)
_cell_measurement_temperature    100(2)
_cell_volume                     3471.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26525
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9917
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1679
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1223
_refine_ls_number_reflns         12790
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+3.0282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                11266
_reflns_number_total             12790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.2464-s2.cif
_cod_data_source_block           h2oc70
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1552020