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_4001841
_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_sum            'C44 H54 I2 N2 O2'
_chemical_formula_weight         896.70
_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 09 00:28:52 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                97.85(3)
_cell_angle_beta                 96.79(3)
_cell_angle_gamma                113.64(4)
_cell_formula_units_Z            1
_cell_length_a                   8.608(3)
_cell_length_b                   10.221(4)
_cell_length_c                   13.297(5)
_cell_measurement_reflns_used    306
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.7403
_cell_measurement_theta_min      2.9659
_cell_volume                     1042.2(8)
_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      133(2)
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -77.00   49.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9615   19.0000   90.0000 126

  2 omega  -40.00    1.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9615  -57.0000  150.0000 41

  3 omega  -21.00   24.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9615  -99.0000   60.0000 45

  4 omega  -77.00    3.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9615  -57.0000 -120.0000 80

  5 omega  -48.00   43.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4302  -57.0000  120.0000 91

  6 omega   75.00  101.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4302  179.0000  120.0000 26

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0209596000
_diffrn_orient_matrix_UB_12      -0.0535701000
_diffrn_orient_matrix_UB_13      0.0190812000
_diffrn_orient_matrix_UB_21      -0.0634865000
_diffrn_orient_matrix_UB_22      -0.0110473000
_diffrn_orient_matrix_UB_23      0.0314071000
_diffrn_orient_matrix_UB_31      -0.0626609000
_diffrn_orient_matrix_UB_32      -0.0546921000
_diffrn_orient_matrix_UB_33      -0.0407251000
_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  0.1884
_diffrn_reflns_av_sigmaI/netI    0.4255
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7425
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94471
_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    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.746
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.2913
_refine_ls_R_factor_gt           0.1092
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.2204
_reflns_number_gt                1413
_reflns_number_total             4262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm401849f_si_002.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        1042.2(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001841
_cell_oxdiff_length_a            8.608(3)
_cell_oxdiff_length_b            10.221(4)
_cell_oxdiff_length_c            13.297(5)
_cell_oxdiff_angle_alpha         97.85(3)
_cell_oxdiff_angle_beta          96.79(3)
_cell_oxdiff_angle_gamma         113.64(4)
_cell_oxdiff_volume              1042.2(7)
_cell_oxdiff_measurement_reflns_used 306