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_1505080
_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            'C3 H21.33 O8.67'
_chemical_formula_weight         196.20
_chemical_name_common            'Trimethylene oxide 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                   12.069(3)
_cell_length_b                   12.069(3)
_cell_length_c                   12.069(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1758.0(8)
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0045
_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       -15
_diffrn_reflns_number            18936
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9564
_exptl_absorpt_correction_T_min  0.9511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.061
_refine_diff_density_min         -0.058
_refine_diff_density_rms         0.012
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         441
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.0173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                382
_reflns_number_total             441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp071342vsi20070215_051250.cif
_cod_data_source_block           ku138
_cod_original_cell_volume        1757.8(7)
_cod_original_sg_symbol_H-M      Pm-3n
_cod_database_code               1505080