Structure and Morphology of Light-Reflecting Synthetic and Biogenic Polymorphs of Isoxanthopterin: A Comparison
Hirsch, Anna; Palmer, Benjamin A.; Ramasubramaniam, Ashwin; Williams, P. Andrew; Harris, Kenneth D. M.; Pokroy, Boaz; Weiner, Steve; Addadi, Lia; Leiserowitz, Leslie; Kronik, Leeor; Chemistry of Materials 31 (2019) 4479–; doi:10.1021/acs.chemmater.9b01039

data_4003061
_publ_section_title
;
 Structure and Morphology of Light-Reflecting Synthetic and Biogenic
 Polymorphs of Isoxanthopterin: A Comparison
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4479
_journal_paper_doi               10.1021/acs.chemmater.9b01039
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'C6 H5 N5 O2'
_chemical_formula_weight         179.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2019-03-08T20:45
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2019-03-08T20:45  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 131.157(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.4848(6)
_cell_length_b                   9.8986(13)
_cell_length_c                   20.4187(7)
_cell_measurement_temperature    294
_cell_volume                     682.48(14)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_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.
;
_pd_block_id                     2019-03-08T20:45|ISOXL||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01707
_pd_meas_2theta_range_max        70.00054
_pd_meas_2theta_range_min        3.35
_pd_meas_number_of_points        3906
_pd_phase_name                   Isoxanthopterin
_pd_proc_2theta_range_inc        0.01707
_pd_proc_2theta_range_max        69.98142
_pd_proc_2theta_range_min        3.33088
_pd_proc_info_datetime           2019-03-08T20:45:44
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 28 terms.
 Shifted Chebyshev function of 1st kind
      1:    4555.63     2:   -5867.13     3:    2886.51     4:   -1090.46    
      5:    409.217     6:   -245.955     7:    274.806     8:   -365.892    
      9:    381.304    10:   -226.462    11:   -11.3804    12:    217.505    
     13:   -278.099    14:    153.392    15:   -1.20243    16:   -37.5624    
     17:    15.8851    18:   -26.0270    19:    25.1143    20:    19.2594    
     21:   -56.0063    22:    43.8532    23:    7.67497    24:   -48.7303    
     25:    58.7129    26:   -55.0133    27:    37.1531    28:   -15.6362    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =    0.000 #2(GV)   =   -0.740 #3(GW)   =    7.349
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   53.993
 #7(S/L)  =   0.0233 #8(H/L)  =   0.0225
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =   -0.994 #15(L22) =   -0.455 #16(L33) =   -0.120
 #17(L12) =    0.082 #18(L13) =    0.088 #19(L23) =    0.075
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0138
_pd_proc_ls_prof_wR_expected     0.0166
_pd_proc_ls_prof_wR_factor       0.0188
_pd_proc_number_of_points        3906
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_restraints     66
_refine_ls_R_Fsqd_factor         0.34554
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.344
_reflns_d_resolution_low         8.323
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_total             289
_cod_data_source_file            cm9b01039_si_001.cif
_cod_data_source_block           ISOXL_publ
_cod_original_cell_volume        682.48(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003061
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000