Monotropic Polymorphism in Ester-Based Phase Change Materials from Fatty Acids and 1,4-Butanediol
Cabus, S.; Bogaerts, K.; Van Mechelen, J.; Smet, M.; Goderis, B.; Crystal Growth & Design 13 (2013) 3438–; doi:10.1021/cg400339z

data_4507936
_publ_section_title
;
 Monotropic Polymorphism in Ester-Based Phase Change Materials from Fatty
 Acids and 1,4-Butanediol
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3438
_journal_paper_doi               10.1021/cg400339z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C40 H78 O4'
_chemical_formula_structural     'C40 H78 O4'
_chemical_formula_sum            'C40 H78 O4'
_chemical_formula_weight         623.05
_chemical_melting_point          322
_chemical_name_common            '\b 1,4 butanediol distearate'
_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'
_audit_creation_date             2010-11-02T14:15
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-11-02T14:15  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                110.974(12)
_cell_angle_beta                 82.273(12)
_cell_angle_gamma                100.754(6)
_cell_formula_units_Z            2
_cell_length_a                   4.51760(21)
_cell_length_b                   9.0468(9)
_cell_length_c                   50.241(6)
_cell_measurement_temperature    293
_cell_volume                     1878.5(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_detector                 stripdetector
_diffrn_detector_type            'PANalytical X'celerator'
_diffrn_measurement_device_type  diffractometer
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'PANalytical LFF tube'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       powder
_pd_block_id
2010-11-02T14:15|BD18-BETA-SML-P-1-233|J.B._van_Mechelen|PANalytical_Xpert
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.008
_pd_meas_2theta_range_max        59.988
_pd_meas_2theta_range_min        1.004
_pd_meas_number_of_points        7374
_pd_meas_scan_method             step
_pd_phase_name                   '\b 1,4 butanediol distearate'
_pd_proc_2theta_range_inc        0.008
_pd_proc_2theta_range_max        59.98921
_pd_proc_2theta_range_min        1.00521
_pd_proc_info_datetime           2010-11-02T14:15:47
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    4435.63     2:   -4115.69     3:    1662.37     4:   -1178.99    
      5:    1590.47     6:   -1702.70     7:    1297.60     8:   -921.824    
      9:    730.882    10:   -905.274    11:    1021.13    12:   -774.281    
     13:    540.039    14:   -373.506    15:    310.582    16:   -385.113    
     17:    268.635    18:   -113.898    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  27 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0644
_pd_proc_ls_prof_wR_expected     0.0128
_pd_proc_ls_prof_wR_factor       0.0955
_pd_proc_number_of_points        7374
_pd_spec_mounting                ' capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              15
_pd_spec_size_equat              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   8.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_restraints     395
_refine_ls_R_Fsqd_factor         0.20992
_refine_ls_shift/su_max          0.36
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.543
_reflns_d_resolution_low         46.784
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              32
_reflns_limit_l_min              -32
_reflns_number_total             1043
_cod_data_source_file            cg400339z_si_001.cif
_cod_data_source_block           BD18-BETA-SML-P-1-233_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (121
time).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (236 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1878.50(34)
_cod_database_code               4507936
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000