A cubic dipole lattice of water molecules trapped inside carbon cages
Shinobu Aoyagi; Norihisa Hoshino; Tomoyuki Akutagawa; Yuki Sado; Ryo Kitaura; Hisanori Shinohara; Kunihisa Sugimoto; Rui Zhang; Yasujiro Murata; Chem.Commun. 50 (2014) 524–; doi:10.1039/c3cc46683c

data_7110222
_publ_section_title
;
 A cubic dipole lattice of water molecules trapped inside carbon cages
;
_journal_name_full               Chem.Commun.
_journal_page_first              524
_journal_paper_doi               10.1039/c3cc46683c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C60 H2 O'
_chemical_formula_weight         738.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.06690(10)
_cell_length_b                   14.06690(10)
_cell_length_c                   14.06690(10)
_cell_measurement_temperature    20
_cell_volume                     2783.53(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      20
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Large cylindrical imaging plate camera'
_diffrn_measurement_method       'Oscilation method'
_diffrn_radiation_monochromator  'Si 311'
_diffrn_radiation_source         'SPring-8 BL02B1 bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49917
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.088
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            13430
_diffrn_reflns_theta_full        48.99
_diffrn_reflns_theta_max         48.99
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.067
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         7591
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.472
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                8831
_reflns_number_total             13430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46683c.txt
_cod_data_source_block           H2O@C60_20K
_cod_original_cell_volume        2783.53(6)
_cod_database_code               7110222