Superspace description of the structure of the composite crystal urea/<i>n</i>-octane at room temperature
Peral, I.; Madariaga, G.; Petricek, V.; Breczewski, T.; Acta Crystallographica Section B 57 (2001) 378–385; doi:10.1107/S0108768100020218

data_2103657
_publ_contact_author
;
      Peral, I.
      Departamento de Fisica de la Materia Condensada
      Universidad del Pais Vasco
      Apdo. 644
      48080 Bilbao
      Spain
;
_publ_section_title
;
 Superspace description of the structure of the composite crystal
 urea/<i>n</i>-octane at room temperature
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              378
_journal_page_last               385
_journal_paper_doi               10.1107/S0108768100020218
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 O6 N12 H24+0.893(C8 H18)'
_chemical_formula_sum            'C13.144 H40.074 N12 O6'
_chemical_formula_weight         462.35
_chemical_name_common            'octane+urea inclusion compound'
_symmetry_cell_setting           hexagonal
_audit_creation_method           from_jana2000
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.226(4)
_cell_length_b                   8.226(4)
_cell_length_c                   11.019(4)
_cell_measurement_reflns_used    608
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.86
_cell_volume                     645.7(5)
_computing_cell_refinement       'STOE IPDS'
_computing_data_collection       'STOE IPDS'
_computing_data_reduction        'STOE IPDS'
_computing_publication_material  'JANA2000 (Petricek et al, 2000)'
_computing_structure_refinement  'JANA2000 (Petricel et al, 2000)'
_computing_structure_solution    'JANA2000 (Petricek et al, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_device_type  'Imaging plate '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0847
_diffrn_reflns_av_sigmaI/netI    .0311
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4915
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    .09
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             251
_refine_diff_density_max         1.27
_refine_diff_density_min         -.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.54
_refine_ls_goodness_of_fit_ref   3.14
_refine_ls_number_parameters     28
_refine_ls_number_reflns         418
_refine_ls_R_factor_all          .0807
_refine_ls_R_factor_gt           .0551
_refine_ls_shift/su_max          .0108
_refine_ls_shift/su_mean         .0031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0633
_reflns_number_observed          278
_reflns_number_total             418
_reflns_observed_criterion       3
_cod_data_source_file            na0114.cif
_cod_data_source_block           octano1
_cod_original_cell_volume        645.7(4)
_cod_original_formula_sum        'C13.144 O6 N12 H40.074'
_cod_database_code               2103657