#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180216 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/02/7110222.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7110222
loop_
_publ_author_name
'Shinobu Aoyagi'
'Norihisa Hoshino'
'Tomoyuki Akutagawa'
'Yuki Sado'
'Ryo Kitaura'
'Hisanori Shinohara'
'Kunihisa Sugimoto'
'Rui Zhang'
'Yasujiro Murata'
_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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'y, z, x'
'-y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'z, x, y'
'-z, x+1/2, -y+1/2'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'-y, -z, -x'
'y-1/2, z, -x-1/2'
'-y-1/2, z-1/2, x'
'y, -z-1/2, x-1/2'
'-z, -x, -y'
'z, -x-1/2, y-1/2'
'z-1/2, x, -y-1/2'
'-z-1/2, x-1/2, y'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.0000 0.0000 0.0000 0.01827(6) Uiso 1 6 d SG
H11 H 0.0606 0.0305 0.0063 0.022 Uiso 0.167 1 d PG
H12 H -0.0402 0.0472 -0.0281 0.022 Uiso 0.167 1 d PG
C1A C 0.228875(11) -0.033247(12) 0.101859(12) 0.00708(2) Uani 0.7925(4) 1 d PD
C2A C 0.246372(11) -0.055032(11) 0.006736(12) 0.00720(2) Uani 0.7925(4) 1 d PD
C3A C 0.20744(6) 0.06409(5) 0.12963(7) 0.00686(3) Uani 0.7925(4) 1 d PD
C4A C 0.206331(11) -0.140764(11) -0.034964(11) 0.00714(2) Uani 0.7925(4) 1 d PD
C5A C 0.170582(11) -0.096536(11) 0.159467(12) 0.00716(2) Uani 0.7925(4) 1 d PD
C6A C 0.222704(16) 0.113059(13) -0.038288(16) 0.00708(2) Uani 0.7925(4) 1 d PD
C7A C 0.243260(11) 0.019579(12) -0.064761(11) 0.00714(2) Uani 0.7925(4) 1 d PD
C8A C 0.20430(4) 0.13626(7) 0.06066(4) 0.00709(4) Uani 0.7925(4) 1 d PD
C9A C 0.150436(11) -0.201250(11) 0.020108(12) 0.00711(2) Uani 0.7925(4) 1 d PD
C10A C 0.132234(11) -0.178707(11) 0.119402(12) 0.00715(2) Uani 0.7925(4) 1 d PD
C1B C 0.10142(6) -0.03329(7) 0.22859(8) 0.00809(4) Uiso 0.2075(4) 1 d PD
C2B C 0.13162(4) -0.11540(4) 0.18201(4) 0.00809(4) Uiso 0.2075(4) 1 d PD
C3B C 0.1369(3) 0.05958(17) 0.1999(2) 0.00809(4) Uiso 0.2075(4) 1 d PD
C4B C 0.06273(4) -0.18797(5) 0.15620(5) 0.00809(4) Uiso 0.2075(4) 1 d PD
C5B C 0.00136(4) -0.02019(4) 0.25203(4) 0.00809(4) Uiso 0.2075(4) 1 d PD
C6B C 0.23875(5) -0.02113(4) 0.07921(5) 0.00809(4) Uiso 0.2075(4) 1 d PD
C7B C 0.20150(4) -0.10914(4) 0.10610(4) 0.00809(4) Uiso 0.2075(4) 1 d PD
C8B C 0.2058(3) 0.0639(2) 0.1276(3) 0.00809(4) Uiso 0.2075(4) 1 d PD
C9B C -0.03316(4) -0.17546(4) 0.17795(5) 0.00809(4) Uiso 0.2075(4) 1 d PD
C10B C -0.06461(4) -0.08979(4) 0.22678(4) 0.00809(4) Uiso 0.2075(4) 1 d PD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0003 0.0007 'S. Sasaki (1989) KEK Report 88-14.'
O O 0.0010 0.0028 'S. Sasaki (1989) KEK Report 88-14.'
H H 0.0000 0.0000 'S. Sasaki (1989) KEK Report 88-14.'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2A C1A C3A 120.05(5) . .
C2A C1A C5A 119.923(14) . .
C3A C1A C5A 108.00(4) . .
C1A C2A C7A 119.977(14) . .
C1A C2A C4A 120.051(14) . .
C7A C2A C4A 107.927(13) . .
C8A C3A C8A 120.12(7) . 5
C8A C3A C1A 120.06(7) . .
C8A C3A C1A 107.80(8) 5 .
C9A C4A C10A 119.906(15) . 17
C9A C4A C2A 120.031(14) . .
C10A C4A C2A 108.161(13) 17 .
C10A C5A C6A 119.912(15) . 5
C10A C5A C1A 119.970(15) . .
C6A C5A C1A 107.998(15) 5 .
C7A C6A C8A 120.25(4) . .
C7A C6A C5A 119.993(18) . 9
C8A C6A C5A 107.79(4) . 9
C6A C7A C9A 119.892(16) . 17
C6A C7A C2A 120.080(15) . .
C9A C7A C2A 107.962(13) 17 .
C3A C8A C3A 119.87(7) . 9
C3A C8A C6A 119.58(7) . .
C3A C8A C6A 108.40(8) 9 .
C4A C9A C7A 120.157(15) . 21
C4A C9A C10A 119.989(14) . .
C7A C9A C10A 108.143(14) 21 .
C5A C10A C4A 120.137(15) . 21
C5A C10A C9A 120.035(15) . .
C4A C10A C9A 107.808(13) 21 .
C2B C1B C3B 120.56(17) . .
C2B C1B C5B 120.36(8) . .
C3B C1B C5B 106.30(19) . .
C1B C2B C4B 119.73(6) . .
C1B C2B C7B 120.07(6) . .
C4B C2B C7B 108.04(5) . .
C8B C3B C8B 121.1(3) 5 .
C8B C3B C1B 110.1(3) 5 .
C8B C3B C1B 118.4(3) . .
C9B C4B C10B 119.76(5) . 17
C9B C4B C2B 120.10(6) . .
C10B C4B C2B 108.14(5) 17 .
C10B C5B C6B 120.02(5) . 5
C10B C5B C1B 119.75(6) . .
C6B C5B C1B 107.72(6) 5 .
C7B C6B C5B 120.30(6) . 9
C7B C6B C8B 118.89(18) . .
C5B C6B C8B 108.33(19) 9 .
C6B C7B C2B 120.42(6) . .
C6B C7B C9B 119.49(6) . 17
C2B C7B C9B 107.88(5) . 17
C3B C8B C3B 118.9(3) 9 .
C3B C8B C6B 107.5(3) 9 .
C3B C8B C6B 121.6(3) . .
C4B C9B C10B 120.13(6) . .
C4B C9B C7B 120.24(5) . 21
C10B C9B C7B 107.90(5) . 21
C5B C10B C4B 120.18(5) . 21
C5B C10B C9B 119.92(5) . .
C4B C10B C9B 108.04(5) 21 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.3946(2) .
C1A C3A 1.4555(5) .
C1A C5A 1.4566(2) .
C2A C7A 1.4543(2) .
C2A C4A 1.4546(2) .
C3A C8A 1.4049(11) .
C3A C8A 1.4520(5) 5
C4A C9A 1.3937(2) .
C4A C10A 1.4537(2) 17
C5A C10A 1.3945(2) .
C5A C6A 1.4552(2) 5
C6A C7A 1.3969(2) .
C6A C8A 1.4529(4) .
C7A C9A 1.4538(2) 17
C9A C10A 1.4550(2) .
C1B C2B 1.3942(8) .
C1B C3B 1.4558(11) .
C1B C5B 1.4573(8) .
C2B C4B 1.4536(7) .
C2B C7B 1.4540(7) .
C3B C8B 1.406(5) 5
C3B C8B 1.4051(17) .
C4B C9B 1.3943(7) .
C4B C10B 1.4501(9) 17
C5B C10B 1.3950(7) .
C5B C6B 1.4456(10) 5
C6B C7B 1.3967(7) .
C6B C8B 1.4530(11) .
C7B C9B 1.4574(9) 17
C9B C10B 1.4561(7) .
