Crystal-to-crystal photo-reversible polymerization mechanism of bis-thymine derivative
Udagawa, Akihiro; Johnston, Priscilla; Sakon, Aya; Toyoshima, Ryosuke; Uekusa, Hidehiro; Koshima, Hideko; Saito, Kei; Asahi, Toru; RSC Advances 6 (2016) 107317–; doi:10.1039/C6RA24229D

data_7236273
_publ_section_title
;
 Crystal-to-crystal photo-reversible polymerization mechanism of
 bis-thymine derivative
;
_journal_issue                   109
_journal_name_full               'RSC Advances'
_journal_page_first              107317
_journal_paper_doi               10.1039/C6RA24229D
_journal_volume                  6
_journal_year                    2016
_chemical_formula_analytical     'C11 H15 N2 O4'
_chemical_formula_moiety         'C11 H15 N2 O4'
_chemical_formula_structural     'C11 H15 N2 O4'
_chemical_formula_sum            'C11 H15 N2 O4'
_chemical_formula_weight         239.25
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_space_group_name_Hall           '-P 2ybc'
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_audit_update_record
;
2016-05-31 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
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_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.03640(25)
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_cell_length_c                   7.32887(12)
_cell_measurement_temperature    293
_cell_volume                     1195.24(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_detector                 'Detector monochromator'
_diffrn_detector_type            'D/teX Ultra|D/teX Ultra'
_diffrn_measurement_device_type  ASC6-Transmission
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Cu K\a'
_diffrn_source_target            Cu
_diffrn_source_type              '9kW Rotating anode(45kV 200mA ID:1700)'
_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
_pd_block_id                     2014-06-25T15:03|POLYMER||
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        70.0
_pd_meas_2theta_range_min        3.01
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_pd_meas_scan_method             step
_pd_phase_name
'from C:/data/powder/irai/toyoshima/gsas/polymer.cif'
_pd_prep_pressure                101.3
_pd_prep_temperature             293
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_pd_proc_info_datetime           2014-06-25T15:03:39
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    8228.37     2:   -9759.60     3:    3357.01     4:   -65.3766    
      5:   -794.072     6:    562.030     7:   -71.3260     8:   -139.974    
      9:    90.2326    10:    10.1011    11:    13.7665    12:   -10.3910    
     13:   -48.2129    14:    44.2022    15:    69.3810    16:   -62.1516    
     17:   -27.1179    18:    53.9958    19:   -4.34828    20:   -11.3984    
     21:    35.6483    22:   -82.5240    23:    27.7285    24:    90.6733    
     25:   -78.5061    26:   -37.4223    27:    75.9950    28:   -29.1059    
     29:   -4.94626    30:    13.7417    31:    4.01039    32:  -0.807685    
     33:    25.5525    34:   -33.0784    35:    16.6115    36:    5.41421    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.95246  h= 0.000  k= 1.000  l= 1.000
 Prefered orientation correction range: Min=   0.92989, Max=   1.12433
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  502.699 #2(GV)   =  -57.807 #3(GW)   =    9.676
 #4(LX)   =    0.000 #5(LY)   =    9.831 #6(trns) =    0.000
 #7(asym) =   0.0000 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.002 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.005 #17(L13) =    0.002 #18(L23) =    0.006
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
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_pd_proc_number_of_points        6700
_pd_spec_mounting                ' ?'
_refine_ls_extinction_coef       gsas
_refine_ls_extinction_method     gsas
_refine_ls_goodness_of_fit_all   4.58
_refine_ls_hydrogen_treatment    refine
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     139
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      gsas
_refine_ls_restrained_S_obs      gsas
_refine_ls_R_Fsqd_factor         0.08759
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_details     gsas
_refine_ls_weighting_scheme      gsas
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_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_total             1029
_cod_data_source_file            c6ra24229d1.cif
_cod_data_source_block           POLYMER_publ
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
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data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
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Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1195.24(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236273
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