Discovery of New Metastable Polymorphs in a Family of Urea Co-Crystals by Solid-State Mechanochemistry
Zhou, Yating; Guo, Fang; Hughes, Colan E.; Browne, Duncan L.; Peskett, Thomas R.; Harris, Kenneth D. M.; Crystal Growth & Design 15 (2015) 2901–; doi:10.1021/acs.cgd.5b00331

data_4513031
_publ_section_title
;
 Discovery of New Metastable Polymorphs in a Family of Urea Co-Crystals by
 Solid-State Mechanochemistry
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2901
_journal_paper_doi               10.1021/acs.cgd.5b00331
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C4 H11 N2 O2'
_chemical_formula_weight         119.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2015-01-05T17:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-01-05T17:44  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                81.465(4)
_cell_angle_beta                 86.299(6)
_cell_angle_gamma                78.209(5)
_cell_formula_units_Z            2
_cell_length_a                   5.1601(5)
_cell_length_b                   7.4276(5)
_cell_length_c                   8.5686(7)
_cell_volume                     317.72(5)
_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                     2015-01-05T17:44|U16D||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01707
_pd_meas_2theta_range_max        70.00196
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        3868
_pd_phase_name
'from C:/Users/yating/Documents/EAGER/New U16D/U16D_proc000_gen100_'
_pd_proc_2theta_range_inc        0.01707
_pd_proc_2theta_range_max        70.01859
_pd_proc_2theta_range_min        4.01663
_pd_proc_info_datetime           2015-01-05T17:44:54
_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:    1772.39     2:   -2109.07     3:    984.618     4:   -357.564    
      5:    137.231     6:   -98.0097     7:    111.388     8:   -145.360    
      9:    164.921    10:   -119.808    11:    33.2935    12:    60.0345    
     13:   -85.0919    14:    35.5127    15:    17.0441    16:   -29.5209    
     17:    20.9537    18:   -18.2558    19:    10.4708    20:    12.5382    
     21:   -29.9754    22:    23.1646    23:   -4.57470    24:   -6.83249    
     25:    9.79094    26:   -8.50383    27:    5.67126    28:  -9.016200E-02
     29:   -7.21234    30:    11.2153    31:   -7.15405    32:    2.45290    
     33:    1.45974    34:   -2.33067    35:    1.12181    36:   -1.23534    
;
_pd_proc_ls_peak_cutoff          0.00250
_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.
 Peak tails are ignored  where the intensity is below 0.0025 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0257
_pd_proc_ls_prof_wR_expected     0.0251
_pd_proc_ls_prof_wR_factor       0.0359
_pd_proc_number_of_points        3868
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.44
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_restraints     57
_refine_ls_R_Fsqd_factor         0.12780
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.343
_reflns_d_resolution_low         8.468
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             278
_cod_data_source_file            cg5b00331_si_001.cif
_cod_data_source_block           U16D_publ
_cod_depositor_comments          'Adding full bibliography for 4513031.cif.'
_cod_original_cell_volume        317.72(6)
_cod_database_code               4513031
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000