Supramolecular hierarchy among halogen and hydrogen bond donors in light-induced surface patterning
Marco Saccone; Valentina Dichiarante; Alessandra Forni; Alexis Goulet-Hanssens; Gabriella Cavallo; Jaana Vapaavuori; Giancarlo Terraneo; Christopher J. Barrett; Giuseppe Resnati; Pierangelo Metrangolo; Arri Priimagi; Journal of Materials Chemistry C 3 (2015) 759–768; doi:10.1039/C4TC02315C

data_7234006
_publ_section_title
;
 Supramolecular hierarchy among halogen and hydrogen bond donors in
 light-induced surface patterning
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              759
_journal_page_last               768
_journal_paper_doi               10.1039/C4TC02315C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         '2(C14 H11 F4 N3 O), C12 H10 N2'
_chemical_formula_sum            'C40 H32 F8 N8 O2'
_chemical_formula_weight         808.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.598(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7987(6)
_cell_length_b                   12.0088(6)
_cell_length_c                   20.0244(11)
_cell_measurement_reflns_used    7851
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.40
_cell_volume                     3558.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  ShelXle
_computing_structure_refinement
;
C. B. H\%ubschle, G. M. Sheldrick and B. Dittrich
ShelXle: a Qt graphical user interface for SHELXL
J. Appl. Cryst., 44, (2011) 1281-1284. (Sheldrick, 2012)
;
_computing_structure_solution
;
SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., 
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). 
J. Appl. Cryst. 36, 1103.)
;
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33495
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     416
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+2.0476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                2608
_reflns_number_total             3647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-759.cif
_cod_data_source_block           ms160_m2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7234006