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_4503358
_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 Xe0.54'
_chemical_formula_weight         719.79
_chemical_name_common            't-Bu-Calix[4]arene *0.54Xenon'
_chemical_name_systematic
; 
 ? 
;
_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                 90.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.547(3)
_cell_length_b                   25.625(5)
_cell_length_c                   12.646(3)
_cell_measurement_temperature    100.1(10)
_cell_volume                     4065.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.1(10)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48572
_diffrn_reflns_theta_full        29.70
_diffrn_reflns_theta_max         29.70
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.8033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1525
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.249
_refine_diff_density_min         -2.328
_refine_diff_density_rms         0.216
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.661
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         22258
_refine_ls_number_restraints     1241
_refine_ls_restrained_S_all      1.636
_refine_ls_R_factor_all          0.2114
_refine_ls_R_factor_gt           0.1745
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.003
_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          0.4194
_refine_ls_wR_factor_ref         0.4458
_reflns_number_gt                15985
_reflns_number_total             22258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7010138-file002.cif
_cod_data_source_block           ku187
_cod_depositor_comments
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The following automatic conversions were performed:

'_cell_measurement_temperature' value '-173.0(1)' was changed to
'100.1(10)' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-173.0(1)' was
changed to '100.1(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 
;
_cod_original_cell_volume        4065.8(14)
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4503358