Glass versus Crystal: A Balancing Act between Competing Intermolecular Interactions
Laventure, Audrey; Maris, Thierry; Pellerin, Christian; Lebel, Olivier; Crystal Growth and Design 17 (2017) 2365–2373; doi:10.1021/acs.cgd.6b01567

data_4518390
_publ_section_title
;
 Glass versus Crystal: A Balancing Act between Competing Intermolecular
 Interactions
;
_journal_name_full               'Crystal Growth and Design'
_journal_page_first              2365
_journal_page_last               2373
_journal_paper_doi               10.1021/acs.cgd.6b01567
_journal_volume                  17
_journal_year                    2017
_chemical_formula_moiety         'C25 H19 F5 N6, 2(C2 H6 O S)'
_chemical_formula_sum            'C29 H31 F5 N6 O2 S2'
_chemical_formula_weight         654.72
_chemical_name_systematic
;
 N2,N2-dimethyl-N4-(3-(2-(pentafluorophenyl)vinyl)phenyl)
-N6-phenyl-1,3,5-triazine-2,4,6-triamine dimethyl sulfoxide solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90.6702(17)
_cell_angle_beta                 99.6908(17)
_cell_angle_gamma                99.0590(17)
_cell_formula_units_Z            2
_cell_length_a                   7.9866(3)
_cell_length_b                   11.0761(4)
_cell_length_c                   17.2150(6)
_cell_measurement_reflns_used    7090
_cell_measurement_temperature    110
_cell_measurement_theta_max      60.618
_cell_measurement_theta_min      2.268
_cell_volume                     1481.25(9)
_computing_cell_refinement
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6736
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.653
_diffrn_reflns_theta_min         2.267
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1070 before and 0.0759 after correction.
 The Ratio of minimum to maximum transmission is 0.86.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 62909 reflections, Rint = 0.0477
 (30059 with I > 3sig(I), Rint = 0.0412)

 HKLF 5 dataset constructed from all observations involving domain 1
   10418 Corrected reflections written to file twin5.hkl
 Reflections merged according to point-group -1    
 Single reflections that also occur in composites omitted
 Minimum and maximum apparent transmission:  0.646396  0.751859

;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_preparation       'Crystallized from DMSO/CH2Cl2'
_exptl_crystal_recrystallization_method 'Crystallised from DMSO/CH2Cl2'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6736
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0814P)^2^+1.1372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5663
_reflns_number_total             6736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pelle41.cif
_cod_data_source_block           pelle41
_cod_database_code               4518390