#------------------------------------------------------------------------------
#$Date: 2018-08-09 15:52:05 +0200 (jue 09 de ago de 2018) $
#$Revision: 209506 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/63/4116371.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_4116371
loop_
_publ_author_name
'Eaton, Philip E.'
'Pramod, Kakumanu'
'Emrick, Todd'
'Gilardi, Richard'
_publ_contact_author
;
      Richard Gilardi
      Laboratory for the Structure of Matter
      The Naval Research Laboratory, Code 6030
      Washington, D. C. ; USA 20375-5341
;
_publ_contact_author_email       gilardi@nrl.navy.mil
_publ_contact_author_fax         '202 767 6874'
_publ_contact_author_phone       '202 404 2135'
_publ_section_title
;
 Building with Cubane-1,4-diyl. Synthesis of Aryl-Substituted Cubanes,
 p-[n]Cubyls, and Cubane-Separated Bis(arenes)1
;
_journal_coden_ASTM              JACSAT
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4111
_journal_page_last               4123
_journal_paper_doi               10.1021/ja983441f
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C16 H12 I2'
_chemical_formula_weight         458.06
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   8.9775(3)
_cell_length_b                   8.9775(3)
_cell_length_c                   15.3644(10)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      15.03
_cell_measurement_theta_min      7.04
_cell_volume                     1072.40(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            804
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        18.27
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.378
_exptl_absorpt_correction_T_max  0.4360
_exptl_absorpt_correction_T_min  0.2418
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_description       almost-cubic_chunk
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.166
_refine_ls_goodness_of_fit_obs   1.215
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_restrained_S_obs      1.215
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_obs          0.0265
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0655
_refine_ls_wR_factor_obs         0.0631
_reflns_number_observed          323
_reflns_number_total             373
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja983441f_2.cif
_cod_data_source_block           eat32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4116371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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 0.0828(3) 0.0828(3) 0.0235(3) 0.000 0.000 0.0414(2)
C1 0.0382(14) 0.0382(14) 0.024(2) 0.000 0.000 0.0191(7)
C2 0.0500(11) 0.0376(13) 0.0292(12) -0.0062(10) -0.0031(5) 0.0188(7)
C3 0.0283(12) 0.0444(11) 0.0277(11) -0.0009(4) -0.0019(9) 0.0141(6)
C4 0.0336(12) 0.0336(12) 0.020(2) 0.000 0.000 0.0168(6)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.3333 0.6667 0.52810(2) 0.0630(3) Uani 1 d S
C1 C 0.3333 0.6667 0.3893(3) 0.0336(9) Uani 1 d S
C2 C 0.4156(2) 0.8313(4) 0.3313(2) 0.0403(6) Uani 1 d S
H2 H 0.4726(32) 0.9452(64) 0.3535(27) 0.048 Uiso 1 d S
C3 C 0.4972(3) 0.7486(2) 0.2727(2) 0.0352(5) Uani 1 d S
H3 H 0.6083(55) 0.8042(28) 0.2554(26) 0.042 Uiso 1 d S
C4 C 0.3333 0.6667 0.2143(3) 0.0291(8) Uani 1 d S
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'
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
C2 C1 C2 90.6(2) 2_665 .
C2 C1 C2 90.6(2) 2_665 3_565
C2 C1 C2 90.6(2) . 3_565
C2 C1 I1 124.8(2) 2_665 .
C2 C1 I1 124.8(2) . .
C2 C1 I1 124.8(2) 3_565 .
C1 C2 C3 89.5(2) . .
C1 C2 C3 89.5(2) . 2_665
C3 C2 C3 89.8(2) . 2_665
C4 C3 C2 90.0(2) . .
C4 C3 C2 90.0(2) . 3_565
C2 C3 C2 90.3(3) . 3_565
C4 C4 C3 125.1(2) 25_565 2_665
C4 C4 C3 125.2(2) 25_565 .
C3 C4 C3 90.2(2) 2_665 .
C4 C4 C3 125.2(2) 25_565 3_565
C3 C4 C3 90.2(2) 2_665 3_565
C3 C4 C3 90.2(2) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C1 2.133(5) .
C1 C2 1.559(4) 2_665
C1 C2 1.559(4) .
C1 C2 1.559(4) 3_565
C2 C3 1.563(3) .
C2 C3 1.563(3) 2_665
C3 C4 1.558(3) .
C3 C2 1.563(3) 3_565
C4 C4 1.463(8) 25_565
C4 C3 1.558(3) 2_665
C4 C3 1.558(3) 3_565
