Drastic Modulation of Molecular Packing and Intrinsic Dissolution Rates by Meniscus-Guided Coating of Extremely Confined Pharmaceutical Thin Films.
Kafle, Prapti; Sanghavi, Rishabh; Khasbaatar, Azzaya; Punjani, Samdisha; Davies, Daniel W.; Diao, Ying; ACS applied materials & interfaces 13 (2021) 56519–56529; doi:10.1021/acsami.1c08398

data_4519137
_publ_contact_author
; 
Danielle L. Gray 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_section_title
;
 Drastic Modulation of Molecular Packing and Intrinsic Dissolution Rates
 by Meniscus-Guided Coating of Extremely Confined Pharmaceutical Thin
 Films.
;
_publ_section_keywords
;
Crystal structure of 10-HCPT
;
_journal_issue                   47
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              56519
_journal_page_last               56529
_journal_paper_doi               10.1021/acsami.1c08398
_journal_volume                  13
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C20 H16 N2 O5, 1.059(H2 O)'
_chemical_formula_sum            'C20 H18.12 N2 O6.06'
_chemical_formula_weight         383.43
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
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_audit_update_record
;
?

2021-05-03 # Formatted by publCIF
;
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_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, (Bruker, 2014) SADABS V2014/7 
(Krause et al., 2015) 
;
_computing_molecular_graphics
; 
SHELXTL v2014-7 (Bruker, 2014), CrystalMaker v2.7.7 (CrystalMaker, 1994) 
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_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
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_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 2 5) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.283
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_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack (1983),  3738 Friedels'
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_refine_ls_extinction_coef       0.081(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.3412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                7194
_reflns_number_total             7502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c08398_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        849.00(4)
_cod_database_code               4519137
_publcif_datablock.id            {6ea8bdfd-bf96-4897-9d07-19c8178451b0}
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