#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:39:59 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180443 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/12/7211274.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_7211274
loop_
_publ_author_name
'Wang, Hui'
'Zhao, Xiao Ran'
'Jin, Wei Jun'
_publ_section_title
;
 The C-I···X¯ halogen bonding of
 tetraiodoethylene with halide anions in solution and cocrystals
 investigated by experiment and calculation.
;
_journal_issue                   12
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              4320
_journal_page_last               4328
_journal_paper_doi               10.1039/c3cp43865a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C2 I4'
_chemical_formula_weight         531.62
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.508(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.979(3)
_cell_length_b                   4.3028(8)
_cell_length_c                   12.748(2)
_cell_measurement_reflns_used    2517
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.87
_cell_volume                     779.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3335
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    15.886
_exptl_absorpt_correction_T_max  0.2319
_exptl_absorpt_correction_T_min  0.0950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    4.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.205
_refine_diff_density_min         -2.121
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1393
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0397
_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)+(0.0151P)²+20.3839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                1344
_reflns_number_total             1393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp43865a_5.txt
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        779.1(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7211274
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
C1A C 0.4548(15) 0.525(5) 0.4960(18) 0.010(3) Uani 0.50 1 d PU
C1B C 0.4873(16) 0.447(5) 0.4564(18) 0.010(3) Uani 0.50 1 d PU
C2 C 0.0451(8) 0.980(3) 0.5293(9) 0.012(2) Uani 1 1 d U
I1 I 0.34409(5) 0.40431(19) 0.35217(6) 0.0182(2) Uani 1 1 d .
I2 I 0.41212(5) 0.73326(18) 0.62035(6) 0.0161(2) Uani 1 1 d .
I3 I 0.09242(5) 0.76950(17) 0.68480(6) 0.0150(2) Uani 1 1 d .
I4 I 0.15478(5) 1.13422(18) 0.47011(6) 0.0154(2) Uani 1 1 d .
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
C1A 0.007(4) 0.011(4) 0.011(4) 0.000(3) 0.003(3) 0.002(3)
C1B 0.007(4) 0.011(4) 0.011(4) 0.000(3) 0.003(3) 0.002(3)
C2 0.015(4) 0.012(4) 0.012(4) -0.001(3) 0.006(3) -0.004(3)
I1 0.0081(4) 0.0327(5) 0.0134(4) -0.0020(3) 0.0027(3) -0.0040(3)
I2 0.0152(4) 0.0216(4) 0.0146(4) 0.0000(3) 0.0091(3) 0.0060(3)
I3 0.0143(4) 0.0208(4) 0.0108(4) 0.0017(3) 0.0053(3) 0.0019(3)
I4 0.0109(4) 0.0216(4) 0.0170(4) -0.0011(3) 0.0092(3) -0.0026(3)
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'
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
C1B C1A C1B 81(3) . 3_666
C1B C1A C1A 41(2) . 3_666
C1B C1A C1A 40.0(19) 3_666 3_666
C1B C1A I2 165(3) . .
C1B C1A I2 84(2) 3_666 .
C1A C1A I2 124(2) 3_666 .
C1B C1A I1 80(2) . .
C1B C1A I1 162(3) 3_666 .
C1A C1A I1 122(2) 3_666 .
I2 C1A I1 114.8(10) . .
C1A C1B C1A 99(3) . 3_666
C1A C1B C1B 50(2) . 3_666
C1A C1B C1B 49(2) 3_666 3_666
C1A C1B I1 76(2) . .
C1A C1B I1 175(3) 3_666 .
C1B C1B I1 126(3) 3_666 .
C1A C1B I2 171(3) . 3_666
C1A C1B I2 72(2) 3_666 3_666
C1B C1B I2 121(3) 3_666 3_666
I1 C1B I2 113.0(10) . 3_666
C2 C2 I3 124.6(11) 3_576 .
C2 C2 I4 121.5(11) 3_576 .
I3 C2 I4 113.9(5) . .
C1A I1 C1B 23.7(7) . .
C1A I2 C1B 24.1(7) . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C1B 0.87(3) .
C1A C1B 0.90(3) 3_666
C1A C1A 1.34(4) 3_666
C1A I2 2.09(2) .
C1A I1 2.11(2) .
C1B C1A 0.90(3) 3_666
C1B C1B 1.15(4) 3_666
C1B I1 2.14(2) .
C1B I2 2.18(2) 3_666
C2 C2 1.33(2) 3_576
C2 I3 2.088(11) .
C2 I4 2.121(11) .
I2 C1B 2.18(2) 3_666
