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_7234007
_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(C16 H14 I N3), C12 H10 N2'
_chemical_formula_sum            'C44 H38 I2 N8'
_chemical_formula_weight         932.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.184(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.6158(15)
_cell_length_b                   7.4356(8)
_cell_length_c                   14.8281(15)
_cell_measurement_reflns_used    9581
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      33.03
_cell_measurement_theta_min      2.78
_cell_volume                     1922.5(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  ShelXl-97
_computing_structure_refinement
;
Shelxl-97 (Sheldrick, G. M., 2008. Acta Cryst. A64, 112-122. )
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43168
_diffrn_reflns_theta_full        33.17
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.7573
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.143
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     1016
_refine_ls_restrained_S_all      1.324
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+6.8171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                3506
_reflns_number_total             3916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-759.cif
_cod_data_source_block           vd062
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7234007