Guest Loading and Multiple Phases in Single Crystals of the van der Waals Hostp-tert-Butylcalix[4]arene
Brouwer, Darren H.; Moudrakovski, Igor L.; Udachin, Kostantin A.; Enright, Gary D.; Ripmeester, John A.; Crystal Growth & Design 8 (2008) 1878–; doi:10.1021/cg7010138

data_4503357
_publ_section_title
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 Guest Loading and Multiple Phases in Single Crystals of the van der Waals
 Hostp-tert-Butylcalix[4]arene
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_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1878
_journal_paper_doi               10.1021/cg7010138
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C44 H56 O4 Xe0.24'
_chemical_formula_weight         680.07
_chemical_name_common            't-Bu-Calix[4]arene *0.24Xenon'
_chemical_name_systematic
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 ? 
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_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_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                 90.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.572(3)
_cell_length_b                   25.726(5)
_cell_length_c                   12.678(3)
_cell_measurement_temperature    173.1(10)
_cell_volume                     4100.4(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.1(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36282
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.8925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1459
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.718
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(7)
_refine_ls_extinction_coef       0.040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.635
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         13902
_refine_ls_number_restraints     810
_refine_ls_restrained_S_all      1.643
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1329
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3981
_refine_ls_wR_factor_ref         0.4188
_reflns_number_gt                9856
_reflns_number_total             13902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7010138-file001.cif
_cod_data_source_block           ku126
_cod_depositor_comments
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The following automatic conversions were performed:

'_cell_measurement_temperature' value '-100.0(1)' was changed to
'173.1(10)' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-100.0(1)' was
changed to '173.1(10)' - it was converted from degrees Celsius(C) to
Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        4100.3(14)
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4503357