Cocrystallization of a Tripyridyl Donor with Perfluorinated Iodobenzene Derivatives: Formation of Different N···I Halogen Bonds Determining Network vs Plain Packing Crystals
Vartanian, Maida; Lucassen, André C. B.; Shimon, Linda J. W.; van der Boom, Milko E.; Crystal Growth & Design 8 (2008) 786–; doi:10.1021/cg701053d

data_4503380
_publ_section_title
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 Cocrystallization of a Tripyridyl Donor with Perfluorinated Iodobenzene
 Derivatives: Formation of Different N&#x00B7;&#x00B7;&#x00B7;I Halogen
 Bonds Determining Network vs Plain Packing Crystals
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_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              786
_journal_paper_doi               10.1021/cg701053d
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C27 H21 N3, 0.5(C6 F4 I2), C H Cl3'
_chemical_formula_sum            'C31 H22 Cl3 F2 I N3'
_chemical_formula_weight         707.77
_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                 99.1894(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7990(3)
_cell_length_b                   5.7056(1)
_cell_length_c                   27.4972(4)
_cell_measurement_reflns_used    6801
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     2911.49(8)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26503
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.8715
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.564
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0682
_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^)+(0.1566P)^2^+8.0296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                4280
_reflns_number_total             5291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701053d-file004.cif
_cod_data_source_block           v96a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        2911.69(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4503380