DFT-assisted polymorph identification from lattice Raman fingerprinting
Bedoya-Martinez, Natalia; Schrode, Benedikt; Jones, Andrew O.F.; Salzillo, Tommaso; Ruzie, Christian; Demitri, Nicola; Geerts, Yves H.; Venuti, Elisabetta; Della Valle, Raffaele Guido; Zojer, Egbert; Resel, Roland; The Journal of Physical Chemistry Letters 8 (2017) 3690–3395; doi:10.1021/acs.jpclett.7b01634

data_8000251
_publ_contact_author_address
;
Elettra-Sincrotrone Trieste, S.S. 14 Km 163.5 in Area Science Park, 
34149 Basovizza - Trieste, Italy.
;
_publ_contact_author_email       nicola.demitri@elettra.eu
_publ_contact_author_name        'Nicola Demitri'
_publ_contact_author_phone       '+39 040 375 8084'
_publ_section_title
;
 DFT-assisted polymorph identification from lattice Raman fingerprinting
;
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              3690
_journal_page_last               3395
_journal_paper_doi               10.1021/acs.jpclett.7b01634
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C60 H80 O4 S4'
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_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_gamma                90
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_cell_measurement_theta_min      1.295
_cell_volume                     1423.1(5)
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_computing_data_collection       'Elettra XRD1 Data Collection SW'
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_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2015)'
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_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.984
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;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
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_diffrn_reflns_av_unetI/netI     0.1679
_diffrn_reflns_Laue_measured_fraction_full 0.984
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_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
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_exptl_crystal_colour            Colourless
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_exptl_crystal_description       'Thin plates'
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_exptl_crystal_size_max          0.080
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_refine_diff_density_max         0.331
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.064
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_refine_ls_R_factor_all          0.1465
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.998
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