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_4507937
_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         623.06
_chemical_melting_point          322
_chemical_name_common            "\b' 1,4 butanediol distearate"
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2009-06-26T16:31
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-06-26T16:31  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.465(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.05088(25)
_cell_length_b                   14.7935(6)
_cell_length_c                   51.933(6)
_cell_measurement_temperature    293
_cell_volume                     3876.9(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_detector                 stripdetector
_diffrn_detector_type            'PANalytical X'celerator'
_diffrn_measurement_device_type  'PANalytical X'pertPro MPD'
_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_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            colourless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       powder
_exptl_crystal_recrystallization_method 'crystallized from melt'
_pd_block_id
2009-06-26T16:31|BD18-BPR-SML-P21_A|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        0.017
_pd_meas_2theta_range_max        59.9904
_pd_meas_2theta_range_min        1.0004
_pd_meas_number_of_points        3471
_pd_meas_scan_method             step
_pd_phase_name                   "\b' 1,4 butanediol distearate"
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        59.98431
_pd_proc_2theta_range_min        0.99431
_pd_proc_info_datetime           2009-06-26T16:31:09
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    707.130     2:   -585.463     3:    86.7556     4:   -36.2419    
      5:    144.722     6:   -213.488     7:    150.481     8:   -39.3932    
      9:    35.6743    10:   -96.1370    11:    131.993    12:   -58.2463    
     13:    19.6016    14:    4.56658    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 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        0.0614
_pd_proc_ls_prof_wR_expected     0.0290
_pd_proc_ls_prof_wR_factor       0.0837
_pd_proc_number_of_points        3471
_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   3.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_restraints     394
_refine_ls_R_Fsqd_factor         0.10927
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.542
_reflns_d_resolution_low         51.885
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              -33
_reflns_number_total             1109
_cod_data_source_file            cg400339z_si_002.cif
_cod_data_source_block           BD18-BPR-SML-P21_A_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_sg_symbol_H-M      'P 21/a'
_cod_database_code               4507937
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000