Phase Transition and Crystallization Kinetics of a Supramolecular System in a Microfluidic Platform
Cohen-Gerassi, Dana; Arnon, Zohar A.; Guterman, Tom; Levin, Aviad; Ghosh, Moumita; Aviv, Moran; Levy, Davide; Knowles, Tuomas P. J.; Shacham-Diamand, Yosi; Adler-Abramovich, Lihi; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c02187

data_4003664
_publ_section_title
;
 Phase Transition and Crystallization Kinetics of a Supramolecular System
 in a Microfluidic Platform
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02187
_journal_year                    2020
_chemical_formula_moiety         'C24H16F5NO4  '
_chemical_formula_structural     'C24H16F5NO4  '
_chemical_formula_sum            'C48 H32 F10 N2 O8'
_chemical_formula_weight         954.77
_chemical_melting_point          502
_chemical_name_common            Fmoc-pentafluoro-L-phenylalanine
_chemical_name_systematic
'(S)-2-(Fmoc-amino)-3-(pentafluorophenyl)propionic acid '
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2019-12-09T10:27
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2020-01-05 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.016(27)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.104(7)
_cell_length_b                   4.9819(15)
_cell_length_c                   15.811(6)
_cell_measurement_temperature    300
_cell_volume                     2212.3(12)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_structure_solution    EXPO2014
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_detector                 'LINEAR DETECTOR'
_diffrn_detector_type            'BRUKER LYNXEYE XE'
_diffrn_measurement_device_type  'BRUKER D8 DISCOVER'
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_radiation_polarisn_ratio 1.0000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1,2~
_diffrn_source                   ' sealed X-ray tube       '
_diffrn_source_target            Cu
_diffrn_source_type              ' Siemens KFL Cu 2KDC'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4332
_exptl_crystal_description       powder
_exptl_crystal_F_000             976
_pd_block_id
;
2019-12-09T10:27|Fmoc-F5-strucorr-r7-noRB-FIN|LevyDavide|BrukerD8discover
;
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.02014
_pd_meas_2theta_range_max        60.00779
_pd_meas_2theta_range_min        2.50010
_pd_meas_number_of_points        2856
_pd_meas_scan_method             cont
_pd_phase_name                   'C24 H16 F5 N O4'
_pd_proc_info_datetime           2019-12-09T10:27
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    74335.441, 20037.245, -164636.066, -1.049814102e6, 1.397290235e6, 
    7.248196489e6, -7.177764783e6, -2.5342909945e7, 2.2763576685e7, 
    4.4244342314e7, -3.9011500726e7, -3.7045847417e7, 3.2866586035e7, 
    1.1787736852e7, -1.0583951463e7, 
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    1.715, -1.063, 5.956, 0.000, 0.000, 0.007, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    0.100, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.05013
_pd_proc_ls_prof_wR_expected     0.00331
_pd_proc_ls_prof_wR_factor       0.07135
_pd_spec_mounting                'quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              0.05
_pd_spec_size_equat              .001
_refine_ls_goodness_of_fit_all   31.967
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_R_Fsqd_factor         0.29649
_refine_ls_wR_factor_obs         0.09958
_reflns_d_resolution_high        2.253
_reflns_d_resolution_low         28.086
_reflns_limit_h_max              7
_reflns_limit_h_min              7
_reflns_limit_k_max              1
_reflns_limit_k_min              1
_reflns_limit_l_max              -5
_reflns_limit_l_min              -5
_reflns_number_total             271
_cod_data_source_file            cm0c02187_si_003.cif
_cod_data_source_block           Fmoc-F5-phe
_cod_original_cell_volume        2212.4(9)
_cod_database_code               4003664
_refine_ls_r_f_factor            0.15941
_gsas_proc_ls_prof_r_b_factor    0.08219
_gsas_proc_ls_prof_wr_b_factor   0.11462