Thermally Reversible Structural Transformation Involving a C‒H···O Hydrogen Bond in a Supramolecular Crystal
Ishii, Daisuke; Yamada, Takeshi; Iyoda, Tomokazu; Yoshida, Hirohisa; Nakagawa, Masaru; Chemistry Letters 35 (2006) 1394–; doi:10.1246/cl.2006.1394

data_8000097
_publ_section_title
;
 Thermally Reversible Structural Transformation Involving a
 C--H&#x00B7;&#x00B7;&#x00B7;O Hydrogen Bond in a Supramolecular Crystal
;
_journal_issue                   12
_journal_name_full               'Chemistry Letters'
_journal_page_first              1394
_journal_paper_doi               10.1246/cl.2006.1394
_journal_volume                  35
_journal_year                    2006
_chemical_formula_moiety         'C20 H25 N3 O3 '
_chemical_formula_sum            'C20 H25 N3 O3'
_chemical_formula_weight         355.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.36(3)
_cell_angle_beta                 83.20(2)
_cell_angle_gamma                78.65(2)
_cell_formula_units_Z            2
_cell_length_a                   4.900(3)
_cell_length_b                   12.473(7)
_cell_length_c                   16.166(10)
_cell_measurement_reflns_used    2089
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     955.8(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.787
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5584
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             356.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.641
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3043
_refine_ls_R_factor_gt           0.1575
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2658
_reflns_number_gt                3043
_reflns_number_total             3461
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-1394sup1.cif
_cod_data_source_block           form1
_cod_original_formula_sum        'C20 H25 N3 O3 '
_cod_database_code               8000097