Pseudopolymorphism in Tetradeca-2,6-O-methyl-β-cyclodextrin: The Crystal Structures for Two New Hydrates Conformational Variability in the Alkylated β-Cyclodextrin Molecule
John J. Stezowski; William Parker; Sherri Hilgenkamp; Maria Gdaniec; Journal of the American Chemical Society 123 (2001) 3919–3926; doi:10.1021/ja002164l

data_4115482
_publ_contact_author_address
;
Department of Chemistry
University of Nebraska
Lincoln, NE 68588-0304, USA
;
_publ_contact_author_email       jstezowski1@unl.edu
_publ_contact_author_fax         (402)472-0168
_publ_contact_author_name        'Stezowski, John J.'
_publ_contact_author_phone       (402)472-8570
_publ_section_title
;
 Pseudopolymorphism in Tetradeca-2,6-O-methyl-\b-cyclodextrin: The Crystal
 Structures for Two New Hydrates Conformational Variability in the
 Alkylated \b-Cyclodextrin Molecule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3919
_journal_page_last               3926
_journal_paper_doi               10.1021/ja002164l
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         C56H98O35-14.7H2O
_chemical_formula_sum            'C56 H97 O49.7'
_chemical_formula_weight         1565.54
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_symmetry_cell_setting           orthorhombic
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_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
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_cell_length_b                   20.763(7)
_cell_length_c                   28.807(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      35
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_cell_volume                     8359(6)
_computing_cell_refinement       xtal
_computing_data_collection       Siemens
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'Siemens P21 Diffractometer'
_diffrn_measurement_method       '\w-scan background time = scan time'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
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_refine_diff_density_max         0.98
_refine_diff_density_min         -.0.59
_refine_ls_extinction_coef       .00000
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_refine_ls_goodness_of_fit_ref   1.545
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          .133
_refine_ls_R_factor_gt           .088
_refine_ls_shift/su_max          .056
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .166
_refine_ls_wR_factor_ref         .142
_reflns_d_resolution_high        .71
_reflns_d_resolution_low         14.403
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_reflns_limit_k_min              0
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_reflns_number_gt                4786
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_reflns_threshold_expression     'Fsqd >  .00 sig(Fsqd)'
_cod_data_source_file            ja002164l_2.cif
_cod_data_source_block           Tetradeca-2,6-O-methyl-?-cyclodextrin.14.7H2O
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_database_code               4115482
_cod_database_fobs_code          4115482