Fluorine-containing donor-acceptor complexes: crystallographic study of the interactions between electronegative atoms (N, O, S) and halogen atoms (I, Br)
Chu, Qianli; Wang, Zheming; Huang, Qichen; Yan, Chunhua; Zhu, Shizheng; New Journal of Chemistry 27 (2003) 1522–; doi:10.1039/b305312c

data_7050634
_publ_section_title
;
 Fluorine-containing donor-acceptor complexes: crystallographic study
 of the interactions between electronegative atoms (N, O, S) and
 halogen atoms (I, Br)
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1522
_journal_paper_doi               10.1039/b305312c
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C6 H4 F4 I2 N2'
_chemical_formula_weight         433.91
_chemical_melting_point          318
_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_method           SHELXL-97
_cell_angle_alpha                106.843(5)
_cell_angle_beta                 107.535(6)
_cell_angle_gamma                93.925(6)
_cell_formula_units_Z            1
_cell_length_a                   6.2536(5)
_cell_length_b                   6.4403(7)
_cell_length_c                   7.5067(7)
_cell_measurement_reflns_used    4840
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.47
_cell_volume                     271.87(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4840
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    5.803
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.247
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.037(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   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.7154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                1172
_reflns_number_total             1214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305312c.txt
_cod_data_source_block           Comp17
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        271.87(4)
_cod_database_code               7050634