A single-crystal imprints macroscopic orientation on xenon atoms.
Comotti, Angiolina; Bracco, Silvia; Ferretti, Lisa; Mauri, Michele; Simonutti, Roberto; Sozzani, Piero; Chemical communications (Cambridge, England)  (2007) 350–352; doi:10.1039/b612002d

data_7101659
_publ_section_title
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 A single-crystal imprints macroscopic orientation on xenon atoms.
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_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              350
_journal_page_last               352
_journal_paper_doi               10.1039/b612002d
_journal_year                    2007
_chemical_formula_sum            'C18 H12 N3 O6 P3'
_chemical_formula_weight         459.23
_chemical_melting_point          249
_chemical_name_common            tris-o-phenylenedioxyspirocyclotriphosphazene
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.454(5)
_cell_length_b                   11.454(5)
_cell_length_c                   10.160(5)
_cell_measurement_reflns_used    266
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      3.56
_cell_volume                     1154.4(9)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Oxford Xcalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1693
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8016
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.293
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.525
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.447
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.447
_refine_ls_R_factor_all          0.1920
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+25.1800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.3027
_reflns_number_gt                862
_reflns_number_total             949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612002d.txt
_cod_data_source_block           compound_1
_cod_database_code               7101659