Hydrogen-Bonded Displacive-Type Ferroelastic Phase Transition in a New Entangled Supramolecular Compound
Tang, Yuanyuan; Sun, Zhihua; Ji, Chengmin; Li, Lina; Zhang, Shuquan; Chen, Tianliang; Luo, Junhua; Crystal Growth & Design 15 (2015) 457–; doi:10.1021/cg501529f

data_4512449
_publ_section_title
;
 Hydrogen-Bonded Displacive-Type Ferroelastic Phase Transition in a New
 Entangled Supramolecular Compound
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              457
_journal_paper_doi               10.1021/cg501529f
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '2(C8 H20 N), C4 H4 O4, C4 H2 O4'
_chemical_formula_sum            'C24 H46 N2 O8'
_chemical_formula_weight         490.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.258(3)
_cell_angle_beta                 90.572(4)
_cell_angle_gamma                93.606(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0851(5)
_cell_length_b                   12.8719(4)
_cell_length_c                   12.9349(6)
_cell_measurement_temperature    216(2)
_cell_volume                     1485.17(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      216(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18025
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.9643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
_exptl_special_details 
;
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1159P)^2^+0.7498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2459
_reflns_number_gt                4270
_reflns_number_total             6028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501529f_si_003.cif
_cod_data_source_block           f:\216k
_cod_depositor_comments
'Adding full bibliography for 4512449--4512450.cif.'
_cod_database_code               4512449