#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:06:22 +0100 (vie 25 de mar de 2016) $
#$Revision: 180060 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/06/7050635.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050635
loop_
_publ_author_name
'Chu, Qianli'
'Wang, Zheming'
'Huang, Qichen'
'Yan, Chunhua'
'Zhu, Shizheng'
_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            'C7 H6 F4 I2 N2'
_chemical_formula_weight         447.94
_chemical_melting_point          312
_chemical_name_systematic
;
?
;
_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                 110.487(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9365(5)
_cell_length_b                   11.5354(10)
_cell_length_c                   8.1604(4)
_cell_measurement_reflns_used    7820
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.53
_cell_volume                     611.66(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7820
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    5.163
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.050
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       0.027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1391
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0459
_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/[σ²(Fo²)+(0.0456P)²+2.6535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                1124
_reflns_number_total             1391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305312c.txt
_cod_data_source_block           Comp18
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7050635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.24608(7) 0.16138(5) -0.01208(6) 0.0654(3) Uani 1 1 d . . .
F1 F 0.0663(8) -0.0567(4) -0.1713(6) 0.0755(14) Uani 1 1 d . . .
F2 F 0.2294(7) -0.0732(4) 0.1091(6) 0.0734(13) Uani 1 1 d . . .
N1 N 0.4367(13) 0.3886(9) 0.0086(9) 0.087(3) Uani 1 1 d D . .
C1 C 0.1010(11) -0.0034(7) -0.0163(8) 0.0593(19) Uani 1 1 d . . .
C2 C 0.329(2) 0.4772(12) 0.0380(11) 0.092(4) Uani 1 1 d D . .
H2 H 0.2121 0.4633 0.0655 0.110 Uiso 1 1 calc R . .
C3 C 0.6078(15) 0.4119(10) -0.0276(10) 0.078(3) Uani 1 1 d D . .
H3 H 0.69(3) 0.351(19) -0.046(10) 0.094 Uiso 0.50 1 d PD . .
C4 C 0.714(3) 0.331(2) -0.050(2) 0.063(4) Uani 0.50 1 d P . .
H4A H 0.7609 0.2841 0.0533 0.095 Uiso 0.50 1 calc PR . .
H4B H 0.8298 0.3620 -0.0737 0.095 Uiso 0.50 1 calc PR . .
H4C H 0.6320 0.2848 -0.1474 0.095 Uiso 0.50 1 calc PR . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0617(4) 0.0869(5) 0.0454(3) 0.0014(2) 0.0160(2) -0.0357(2)
F1 0.088(3) 0.092(3) 0.059(2) -0.022(2) 0.041(2) -0.038(3)
F2 0.058(3) 0.075(3) 0.077(3) 0.011(2) 0.011(2) -0.013(2)
N1 0.089(6) 0.115(7) 0.045(4) 0.007(4) 0.010(4) -0.073(5)
C1 0.052(4) 0.084(5) 0.041(3) -0.001(4) 0.015(3) -0.019(4)
C2 0.094(7) 0.128(10) 0.049(4) -0.004(5) 0.021(5) -0.075(7)
C3 0.074(6) 0.105(8) 0.044(4) 0.008(4) 0.007(4) -0.044(5)
C4 0.051(9) 0.073(11) 0.072(10) 0.012(8) 0.029(7) 0.012(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C3 118.4(9) . . ?
F1 C1 F2 106.9(7) . . ?
F1 C1 C1 108.4(7) . 3 ?
F2 C1 C1 107.5(7) . 3 ?
F1 C1 I1 110.3(4) . . ?
F2 C1 I1 109.4(4) . . ?
C1 C1 I1 114.1(8) 3 . ?
N1 C2 C3 119.8(10) . 3_665 ?
N1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 3_665 . ?
C4 C3 N1 119.7(15) . . ?
C4 C3 C2 118.5(15) . 3_665 ?
N1 C3 C2 121.8(11) . 3_665 ?
C4 C3 H3 1(10) . . ?
N1 C3 H3 119(10) . . ?
C2 C3 H3 119(10) 3_665 . ?
C3 C4 H3 3(10) . . ?
C3 C4 H4A 109.5 . . ?
H3 C4 H4A 111.1 . . ?
C3 C4 H4B 109.5 . . ?
H3 C4 H4B 110.8 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H3 C4 H4C 106.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C1 2.145(8) . ?
F1 C1 1.350(8) . ?
F2 C1 1.360(9) . ?
N1 C2 1.334(15) . ?
N1 C3 1.347(12) . ?
C1 C1 1.517(14) 3 ?
C2 C3 1.364(14) 3_665 ?
C2 H2 0.9300 . ?
C3 C4 1.238(17) . ?
C3 C2 1.364(14) 3_665 ?
C3 H3 0.93(2) . ?
C4 H3 0.31(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
