Structure, dynamics and ordering in structure i ether clathrate hydrates from single-crystal X-ray diffraction and 2H NMR spectroscopy.
Udachin, Konstantin A.; Ratcliffe, Christopher I.; Ripmeester, John A.; The journal of physical chemistry. B 111 (2007) 11366–11372; doi:10.1021/jp071342v

data_1505081
_publ_section_title
;
 Structure, dynamics and ordering in structure i ether clathrate hydrates
 from single-crystal X-ray diffraction and 2H NMR spectroscopy.
;
_journal_issue                   39
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              11366
_journal_page_last               11372
_journal_paper_doi               10.1021/jp071342v
_journal_volume                  111
_journal_year                    2007
_chemical_formula_sum            'C2.28 H19.9 O8.81'
_chemical_formula_weight         188.41
_chemical_name_common            'Ehyleneoxide hydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_hydrogens   geom
_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            6
_cell_length_a                   11.9454(19)
_cell_length_b                   11.9454(19)
_cell_length_c                   11.9454(19)
_cell_measurement_temperature    173(2)
_cell_volume                     1704.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0096
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17717
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.9665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.065
_refine_diff_density_min         -0.046
_refine_diff_density_rms         0.011
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.580
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         428
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.545
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0125
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0349
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                324
_reflns_number_total             428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp071342vsi20070215_051314.cif
_cod_data_source_block           ku49
_cod_original_sg_symbol_H-M      Pm-3n
_cod_original_formula_sum        'C2.28 H19.90 O8.81'
_cod_database_code               1505081