Halogen bonded networks from pyridyl-substituted tetraarylethylenes and diiodotetrafluorobenzenes
Pigge, F. Christopher; Kapadia, Pradeep P.; Swenson, Dale C.; CrystEngComm 15 (2013) 4386–; doi:10.1039/c3ce26732f

data_7210057
_publ_section_title
;
 Halogen bonded networks from pyridyl-substituted tetraarylethylenes and
 diiodotetrafluorobenzenes
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4386
_journal_paper_doi               10.1039/c3ce26732f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C46 H32 N4, 2(C6 F4 I2)'
_chemical_formula_sum            'C58 H32 F8 I4 N4'
_chemical_formula_weight         1444.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.266(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4076(15)
_cell_length_b                   16.0078(17)
_cell_length_c                   22.228(3)
_cell_measurement_reflns_used    22362
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      1.0
_cell_volume                     5118.2(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor,1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor,1997)'
_computing_molecular_graphics    'SHELXLT v 6.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXLT v 6.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXLT v 6.1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXLT v 6.1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD phi and omega 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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            89655
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         2.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  0.8848
_exptl_absorpt_correction_T_min  0.4826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor,1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00059(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         12179
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+9.5333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                9637
_reflns_number_total             12179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26732f.txt
_cod_data_source_block           fcp1129
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7210057