Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals
Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe; Acta Crystallographica Section B 70 (2014) 149–156; doi:10.1107/S205252061302622X

data_2105730
_publ_section_title
;
 Azobenzene-based difunctional halogen-bond donor: towards the engineering
 of photoresponsive co-crystals
;
_journal_coeditor_code           BI5016
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              149
_journal_page_last               156
_journal_paper_doi               10.1107/S205252061302622X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         '2(C14 H13 N O), C12 F8 I2 N2'
_chemical_formula_sum            'C40 H26 F8 I2 N4 O2'
_chemical_formula_weight         1000.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.264(12)
_cell_angle_beta                 88.694(12)
_cell_angle_gamma                81.381(12)
_cell_formula_units_Z            2
_cell_length_a                   5.9758(6)
_cell_length_b                   13.998(2)
_cell_length_c                   21.989(3)
_cell_measurement_reflns_used    8866
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      32.25
_cell_measurement_theta_min      2.20
_cell_volume                     1792.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.714
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17334
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  0.3984
_exptl_absorpt_correction_T_min  0.2935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9283
_refine_ls_number_restraints     509
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+1.6067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                7497
_reflns_number_total             9283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi5016sup1.cif
_cod_data_source_block           2_StOMe
_cod_database_code               2105730