Halogen-Bonding Complexes Based on Bis(iodoethynyl)benzene Units: A New Versatile Route to Supramolecular Materials
González, Lucía; Gimeno, Nélida; Tejedor, Rosa María; Polo, Víctor; Ros, M. Blanca; Uriel, Santiago; Serrano, José Luis; Chemistry of Materials 25 (2013) 4503–; doi:10.1021/cm401849f

data_4001842
_publ_section_title
;
 Halogen-Bonding Complexes Based on Bis(iodoethynyl)benzene Units: A New
 Versatile Route to Supramolecular Materials
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4503
_journal_paper_doi               10.1021/cm401849f
_journal_volume                  25
_journal_year                    2013
_chemical_formula_moiety         '2(C15 H25 N O), C10 H4 I2'
_chemical_formula_sum            'C30 H54 I2 N2 O2'
_chemical_formula_weight         848.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_date
;
'Wed Nov 16 01:08:27 2011'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_cell_angle_alpha                75.71(3)
_cell_angle_beta                 84.00(3)
_cell_angle_gamma                66.93(4)
_cell_formula_units_Z            1
_cell_length_a                   7.728(3)
_cell_length_b                   9.453(4)
_cell_length_c                   14.800(5)
_cell_measurement_reflns_used    332
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7966
_cell_measurement_theta_min      2.8348
_cell_volume                     963.9(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -91.00   -7.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1177  -57.0000 -120.0000 84

  2 omega   -9.00   26.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5865   77.0000    0.0000 35

  3 omega   55.00   92.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5865   57.0000  150.0000 37

  4 omega  -22.00   59.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5865  -99.0000  120.0000 81

  5 omega  -49.00   34.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5865  -57.0000    0.0000 83

  6 omega  -25.00   65.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5865  -99.0000 -120.0000 90

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0517250000
_diffrn_orient_matrix_UB_12      -0.0575451000
_diffrn_orient_matrix_UB_13      0.0383984000
_diffrn_orient_matrix_UB_21      -0.0851721000
_diffrn_orient_matrix_UB_22      -0.0012167000
_diffrn_orient_matrix_UB_23      0.0225819000
_diffrn_orient_matrix_UB_31      0.0049227000
_diffrn_orient_matrix_UB_32      -0.0607763000
_diffrn_orient_matrix_UB_33      -0.0214854000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1458
_diffrn_reflns_av_sigmaI/netI    0.3072
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5810
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Neddle
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.2226
_refine_ls_R_factor_gt           0.1115
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                1528
_reflns_number_total             3282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm401849f_si_003.cif
_cod_data_source_block           xcalibur
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        963.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001842
_cell_oxdiff_length_a            7.728(2)
_cell_oxdiff_length_b            9.453(4)
_cell_oxdiff_length_c            14.800(5)
_cell_oxdiff_angle_alpha         75.71(3)
_cell_oxdiff_angle_beta          84.00(3)
_cell_oxdiff_angle_gamma         66.93(3)
_cell_oxdiff_volume              963.8(6)
_cell_oxdiff_measurement_reflns_used 332