Halogen bond directionality translates tecton geometry into self-assembled architecture geometry
Saccone, Marco; Cavallo, Gabriella; Metrangolo, Pierangelo; Pace, Andrea; Pibiri, Ivana; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; CrystEngComm 15 (2013) 3102–; doi:10.1039/c3ce40268a

data_7209806
_publ_section_title
;
 Halogen bond directionality translates tecton geometry into
 self-assembled architecture geometry
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3102
_journal_paper_doi               10.1039/c3ce40268a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C12 H8 N4 O, C4 F8 I2'
_chemical_formula_sum            'C16 H8 F8 I2 N4 O'
_chemical_formula_weight         678.06
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.400(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0406(12)
_cell_length_b                   22.942(3)
_cell_length_c                   11.6153(15)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      34.15
_cell_measurement_theta_min      2.56
_cell_volume                     2033.1(5)
_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  SHELXTL
_computing_structure_refinement
'SHELXL (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 0.892
_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
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_diffrn_reflns_av_R_equivalents  0.0281
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29563
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         34.74
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    3.182
_exptl_absorpt_correction_T_max  0.5233
_exptl_absorpt_correction_T_min  0.3687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       table
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.996
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         7828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+1.1988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                6584
_reflns_number_total             7828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3ce40268a.txt
_cod_data_source_block           ms050
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'REFXYZ' changed to 'refxyz'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7209806