#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020039.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_4020039
loop_
_publ_author_name
'Kenji Kobayashi'
'Norifumi Kobayashi'
'Masahiro Ikuta'
'Bruno Therrien'
'Shigeru Sakamoto'
'Kentaro Yamaguchi'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              749
_journal_page_last               752
_journal_paper_doi               10.1021/jo048521i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C50 H34 I6'
_chemical_formula_weight         1396.17
_space_group_IT_number           94
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.627(3)
_cell_length_b                   15.627(3)
_cell_length_c                   9.717(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2373.0(9)
_diffrn_ambient_temperature      173(2)
_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  0.1164
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26718
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.959
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.491
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0936P)²+7.9662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                1853
_reflns_number_total             2882
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Retragonal' was replaced with
'tetragonal' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P ?'
_cod_database_code               4020039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-y, -x, -z'
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
C1 C 0.7425(5) 0.7425(5) 1.0000 0.047(3) Uani 1 2 d S . .
C2 C 0.7432(7) 0.8011(6) 0.8957(10) 0.057(2) Uani 1 1 d . . .
H2 H 0.7021 0.7989 0.8237 0.069 Uiso 1 1 calc R . .
C3 C 0.8065(7) 0.8643(7) 0.8984(11) 0.058(2) Uani 1 1 d . . .
H3 H 0.8070 0.9061 0.8275 0.070 Uiso 1 1 calc R . .
C4 C 0.8686(5) 0.8686(5) 1.0000 0.044(2) Uani 1 2 d S . .
C5 C 0.9375(5) 0.9375(5) 1.0000 0.045(2) Uani 1 2 d S . .
C6 C 0.9115(6) 1.0237(6) 1.0017(10) 0.0485(19) Uani 1 1 d . . .
C7 C 0.8199(6) 1.0480(6) 1.0088(10) 0.049(2) Uani 1 1 d . . .
C8 C 0.7807(7) 1.0936(7) 0.9023(10) 0.056(2) Uani 1 1 d . . .
H8 H 0.8137 1.1084 0.8237 0.067 Uiso 1 1 calc R . .
C9 C 0.6939(7) 1.1187(7) 0.9072(12) 0.063(3) Uani 1 1 d . . .
H9 H 0.6686 1.1492 0.8330 0.075 Uiso 1 1 calc R . .
C10 C 0.6467(7) 1.0977(8) 1.0224(11) 0.065(3) Uani 1 1 d . . .
C11 C 0.6840(7) 1.0519(8) 1.1315(11) 0.065(3) Uani 1 1 d . . .
H11 H 0.6510 1.0371 1.2102 0.078 Uiso 1 1 calc R . .
C12 C 0.7688(6) 1.0287(6) 1.1230(10) 0.050(2) Uani 1 1 d . . .
H12 H 0.7937 0.9983 1.1977 0.060 Uiso 1 1 calc R . .
C13 C 0.9698(8) 0.9685(8) 0.6244(10) 0.070(3) Uani 1 1 d . . .
H13 H 0.9496 0.9457 0.7089 0.084 Uiso 1 1 calc R . .
C14 C 0.9378(9) 0.9378(9) 0.5000 0.071(4) Uani 1 2 d S . .
C15 C 0.8671(10) 0.8671(10) 0.5000 0.087(5) Uani 1 2 d S . .
H15A H 0.8613 0.8433 0.5928 0.131 Uiso 0.50 1 calc PR . .
H15B H 0.8831 0.8215 0.4358 0.131 Uiso 0.50 1 calc PR . .
H15C H 0.8124 0.8922 0.4714 0.131 Uiso 0.50 1 calc PR . .
I1 I 0.64806(4) 0.64806(4) 1.0000 0.0687(3) Uani 1 2 d S . .
I2 I 0.51802(6) 1.13609(8) 1.03968(12) 0.1021(4) Uani 1 1 d . . .
