#------------------------------------------------------------------------------
#$Date: 2017-09-25 00:04:19 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/00/4020067.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_4020067
loop_
_publ_author_name
'Su-Yuan Xie'
'Yin Peng'
'Meng Chen'
'Rong-Bin Huang'
'Yuan L. Chow'
'Lan-Sun Zheng'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1400
_journal_page_last               1407
_journal_paper_doi               10.1021/jo048190+
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C26 H9 Cl9'
_chemical_formula_weight         640.38
_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
_cell_angle_alpha                66.10(3)
_cell_angle_beta                 83.81(3)
_cell_angle_gamma                86.17(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1400(18)
_cell_length_b                   11.024(2)
_cell_length_c                   12.862(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1177.5(4)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4348
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7651
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0721
_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)+(0.0645P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1832
_reflns_number_gt                2068
_reflns_number_total             4148
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4020067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cl1 Cl -0.16782(10) 0.49281(9) 0.22714(9) 0.0710(3) Uani 1 1 d . . .
Cl2 Cl -0.27561(11) 0.53364(9) 0.44505(10) 0.0935(4) Uani 1 1 d . . .
Cl3 Cl -0.15871(13) 0.36535(10) 0.67187(8) 0.1010(4) Uani 1 1 d . . .
Cl4 Cl 0.06406(14) 0.16357(10) 0.79196(8) 0.0988(4) Uani 1 1 d . . .
Cl5 Cl 0.47736(10) -0.24759(9) 0.49498(9) 0.0734(3) Uani 1 1 d . . .
Cl6 Cl 0.47410(11) -0.15819(9) 0.24523(9) 0.0908(4) Uani 1 1 d . . .
Cl7 Cl 0.28958(11) -0.01512(8) 0.04866(7) 0.0686(3) Uani 1 1 d . . .
Cl8 Cl 0.07756(10) 0.21240(8) 0.04534(7) 0.0614(3) Uani 1 1 d . . .
Cl9 Cl 0.2703(3) -0.0717(2) 0.78532(19) 0.0744(5) Uani 0.4115(19) 1 d P . .
Cl10 Cl 0.3776(2) -0.17819(16) 0.70068(13) 0.0744(5) Uani 0.59 1 d P . .
C1 C -0.0977(3) 0.3908(3) 0.3540(3) 0.0490(10) Uani 1 1 d . . .
C2 C -0.1466(3) 0.4098(3) 0.4538(3) 0.0584(11) Uani 1 1 d . . .
C3 C -0.0888(4) 0.3331(3) 0.5536(3) 0.0614(11) Uani 1 1 d . . .
C4 C 0.0875(4) 0.1438(3) 0.6633(2) 0.0584(11) Uani 1 1 d . . .
C5 C 0.1816(4) 0.0436(3) 0.6647(3) 0.0566(12) Uani 1 1 d . . .
C6 C 0.3189(3) -0.0852(3) 0.5669(3) 0.0483(11) Uani 1 1 d . . .
C7 C 0.3589(3) -0.1099(3) 0.4731(3) 0.0461(10) Uani 1 1 d . . .
C8 C 0.3360(3) -0.0534(3) 0.2631(2) 0.0447(10) Uani 1 1 d . . .
C9 C 0.2628(3) 0.0179(3) 0.1695(2) 0.0440(10) Uani 1 1 d . . .
C10 C 0.1651(3) 0.1224(3) 0.1673(2) 0.0397(9) Uani 1 1 d . . .
C11 C 0.0729(3) 0.2896(3) 0.2461(2) 0.0374(9) Uani 1 1 d . . .
H11A H -0.0062 0.3081 0.1956 0.045 Uiso 1 1 calc R . .
C12 C 0.0081(3) 0.2949(2) 0.3568(2) 0.0347(9) Uani 1 1 d . . .
C13 C 0.0175(4) 0.2308(3) 0.5632(3) 0.0519(10) Uani 1 1 d . . .
C14 C 0.2200(3) 0.0207(3) 0.5645(3) 0.0455(10) Uani 1 1 d . . .
C15 C 0.3030(3) -0.0319(2) 0.3651(2) 0.0361(9) Uani 1 1 d . . .
C16 C 0.1449(3) 0.1585(3) 0.2587(2) 0.0354(9) Uani 1 1 d . . .
C17 C 0.0614(3) 0.2090(3) 0.4615(2) 0.0393(9) Uani 1 1 d . . .
C18 C 0.1647(3) 0.1038(3) 0.4614(2) 0.0369(9) Uani 1 1 d . . .
C19 C 0.2041(3) 0.0766(2) 0.3611(2) 0.0334(9) Uani 1 1 d . . .
C20 C 0.1872(3) 0.3978(2) 0.1894(2) 0.0338(8) Uani 1 1 d . . .
C21 C 0.1742(4) 0.4967(3) 0.0831(3) 0.0524(11) Uani 1 1 d . . .
H21A H 0.0921 0.4994 0.0452 0.063 Uiso 1 1 calc R . .
C22 C 0.2789(4) 0.5919(3) 0.0307(3) 0.0644(13) Uani 1 1 d . . .
H22A H 0.2653 0.6579 -0.0411 0.077 Uiso 1 1 calc R . .
C23 C 0.4034(3) 0.5915(3) 0.0822(2) 0.0448(10) Uani 1 1 d . . .
C24 C 0.4171(3) 0.4937(3) 0.1876(3) 0.0472(11) Uani 1 1 d . . .
H24A H 0.4995 0.4913 0.2250 0.057 Uiso 1 1 calc R . .
C25 C 0.3115(3) 0.3970(3) 0.2412(2) 0.0401(9) Uani 1 1 d . . .
H25A H 0.3253 0.3311 0.3130 0.048 Uiso 1 1 calc R . .
C26 C 0.5186(4) 0.6935(3) 0.0234(3) 0.0626(12) Uani 1 1 d . . .
H26A H 0.5968 0.6779 0.0719 0.094 Uiso 1 1 calc R . .
H26B H 0.4758 0.7804 0.0075 0.094 Uiso 1 1 calc R . .
H26C H 0.5572 0.6875 -0.0469 0.094 Uiso 1 1 calc R . .
