Factors influencing solvent adduct formation by calixarenes in the solid state.
Asfari, Zouhair; Bilyk, Alexander; Bond, Cameron; Harrowfield, Jack M.; Koutsantonis, George A.; Lengkeek, Nigel; Mocerino, Mauro; Skelton, Brian W.; Sobolev, Alexandre N.; Strano, Simon; Vicens, Jacques; White, Allan H.; Organic & biomolecular chemistry 2 (2004) 387–396; doi:10.1039/b308214h

data_7151558
_publ_section_title
;
 Factors influencing solvent adduct formation by calixarenes in the
 solid state.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              387
_journal_page_last               396
_journal_paper_doi               10.1039/b308214h
_journal_volume                  2
_journal_year                    2004
_chemical_formula_sum            'C51 H70 O5'
_chemical_formula_weight         763.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             02-06-06
_audit_creation_method           Xtal3.6
_cell_angle_alpha                78.082(4)
_cell_angle_beta                 88.428(4)
_cell_angle_gamma                76.002(4)
_cell_formula_units_Z            2
_cell_length_a                   12.439(3)
_cell_length_b                   13.780(3)
_cell_length_c                   14.061(3)
_cell_measurement_reflns_used    4154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.4
_cell_volume                     2287.6(9)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .061
_diffrn_reflns_av_sigmaI/netI    .182
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25047
_diffrn_reflns_theta_full        29.1
_diffrn_reflns_theta_max         29.1
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .069
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       plate
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_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .08
_refine_diff_density_max         .978
_refine_diff_density_min         -.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.224
_refine_ls_goodness_of_fit_ref   1.244
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_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     506
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .142
_refine_ls_R_factor_gt           .075
_refine_ls_shift/su_max          .029
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .088
_refine_ls_wR_factor_ref         .081
_reflns_d_resolution_high        .729
_reflns_d_resolution_low         13.716
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              -19
_reflns_number_gt                5999
_reflns_number_total             11118
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b308214h.txt
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_cod_database_code               7151558