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_2105727
_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         'C12 H2 F8 N2'
_chemical_formula_sum            'C12 H2 F8 N2'
_chemical_formula_weight         326.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.019(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2100(8)
_cell_length_b                   9.7294(13)
_cell_length_c                   9.2163(13)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      36.18
_cell_measurement_theta_min      3.06
_cell_volume                     551.40(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.875
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20442
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         36.31
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0587P)^2^+0.1154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2030
_reflns_number_total             2342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi5016sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2105727
_cod_database_fobs_code          2105727