Importance of Weak Hydrogen Bonds in the Formation of Cholamide Inclusion Crystals with Aromatic Guests
Aburaya, Kazuaki; Nakano, Kazunori; Sada, Kazuki; Yoswathananont, Nungruethai; Shigesato, Masashi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji; Crystal Growth & Design 8 (2008) 1013–; doi:10.1021/cg701011r

data_4503355
_publ_section_title
;
 Importance of Weak Hydrogen Bonds in the Formation of Cholamide Inclusion
 Crystals with Aromatic Guests
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1013
_journal_paper_doi               10.1021/cg701011r
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C31 H48 I N O4'
_chemical_formula_weight         625.63
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.674(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1293(1)
_cell_length_b                   8.0217(3)
_cell_length_c                   16.1373(6)
_cell_measurement_reflns_used    5673
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      50.4
_cell_measurement_theta_min      2.9
_cell_volume                     1487.46(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9477
_diffrn_measured_fraction_theta_max 0.9477
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14033
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_exptl_absorpt_coefficient_mu    8.726
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.111
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.75
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     335
_refine_ls_number_reflns         2794
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                1803
_reflns_number_total             2794
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg701011r-file003.cif
_cod_data_source_block           CAM25
_cod_original_formula_sum        'C31 H48 I N O4 '
_cod_database_code               4503355