#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000258.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_4000258
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm021715z
_journal_year                    2003
_chemical_formula_sum            'C40 H30 Si'
_chemical_formula_weight         538.73
_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                77.150(7)
_cell_angle_beta                 79.580(7)
_cell_angle_gamma                71.981(7)
_cell_formula_units_Z            2
_cell_length_a                   9.527(4)
_cell_length_b                   10.043(4)
_cell_length_c                   16.308(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1435.9(9)
_diffrn_ambient_temperature      100(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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6141
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0639
_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)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                2954
_reflns_number_total             4294
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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-1
_cod_database_code               4000258
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
Si1 Si 0.39009(9) 0.39657(9) 0.31509(5) 0.0162(2) Uani 1 1 d . . .
C10 C 0.5866(3) 0.2886(3) 0.29002(18) 0.0155(7) Uani 1 1 d . . .
C11 C 0.7021(3) 0.2485(3) 0.34763(18) 0.0177(7) Uani 1 1 d . . .
C12 C 0.6623(3) 0.2955(3) 0.42516(18) 0.0187(7) Uani 1 1 d . . .
H12A H 0.5632 0.3511 0.4384 0.022 Uiso 1 1 calc R . .
C13 C 0.7616(4) 0.2643(3) 0.4833(2) 0.0249(8) Uani 1 1 d . . .
H13A H 0.7303 0.2975 0.5356 0.030 Uiso 1 1 calc R . .
C14 C 0.9070(4) 0.1845(3) 0.4653(2) 0.0257(8) Uani 1 1 d . . .
H14A H 0.9767 0.1641 0.5045 0.031 Uiso 1 1 calc R . .
C15 C 0.9487(3) 0.1353(3) 0.38962(19) 0.0234(7) Uani 1 1 d . . .
H15A H 1.0479 0.0796 0.3768 0.028 Uiso 1 1 calc R . .
C16 C 0.8483(3) 0.1657(3) 0.33224(19) 0.0206(7) Uani 1 1 d . . .
H16A H 0.8795 0.1293 0.2809 0.025 Uiso 1 1 calc R . .
C20 C 0.5936(3) 0.2493(3) 0.21460(18) 0.0172(7) Uani 1 1 d . . .
C21 C 0.7288(3) 0.1562(3) 0.17214(18) 0.0173(7) Uani 1 1 d . . .
C22 C 0.8440(3) 0.2095(3) 0.12633(19) 0.0237(7) Uani 1 1 d . . .
H22A H 0.8338 0.3086 0.1167 0.028 Uiso 1 1 calc R . .
C23 C 0.9734(4) 0.1175(4) 0.0948(2) 0.0334(9) Uani 1 1 d . . .
H23A H 1.0518 0.1544 0.0637 0.040 Uiso 1 1 calc R . .
C24 C 0.9904(4) -0.0257(4) 0.1078(2) 0.0361(10) Uani 1 1 d . . .
H24A H 1.0807 -0.0881 0.0871 0.043 Uiso 1 1 calc R . .
C25 C 0.8749(4) -0.0787(4) 0.1514(2) 0.0351(9) Uani 1 1 d . . .
H25A H 0.8851 -0.1778 0.1598 0.042 Uiso 1 1 calc R . .
C26 C 0.7455(4) 0.0113(3) 0.1826(2) 0.0278(8) Uani 1 1 d . . .
H26A H 0.6662 -0.0260 0.2118 0.033 Uiso 1 1 calc R . .
C30 C 0.4527(3) 0.2974(3) 0.17397(18) 0.0170(7) Uani 1 1 d . . .
C31 C 0.4546(3) 0.2619(3) 0.08987(18) 0.0171(7) Uani 1 1 d . . .
C32 C 0.3664(3) 0.1818(3) 0.0789(2) 0.0219(7) Uani 1 1 d . . .
H32A H 0.3049 0.1467 0.1260 0.026 Uiso 1 1 calc R . .
C33 C 0.3676(4) 0.1525(3) -0.0009(2) 0.0269(8) Uani 1 1 d . . .
H33A H 0.3073 0.0972 -0.0080 0.032 Uiso 1 1 calc R . .
C34 C 0.4563(4) 0.2039(4) -0.0697(2) 0.0286(8) Uani 1 1 d . . .
H34A H 0.4575 0.1833 -0.1239 0.034 Uiso 1 1 calc R . .
C35 C 0.5431(4) 0.2852(4) -0.0596(2) 0.0282(8) Uani 1 1 d . . .
H35A H 0.6026 0.3222 -0.1071 0.034 Uiso 1 1 calc R . .
C36 C 0.5432(3) 0.3127(3) 0.01985(19) 0.0215(7) Uani 1 1 d . . .
H36A H 0.6047 0.3671 0.0267 0.026 Uiso 1 1 calc R . .
C40 C 0.3296(3) 0.3698(3) 0.21907(19) 0.0186(7) Uani 1 1 d . . .
C41 C 0.1779(3) 0.4316(3) 0.19374(18) 0.0171(7) Uani 1 1 d . . .
C42 C 0.0581(3) 0.4273(3) 0.2557(2) 0.0256(8) Uani 1 1 d . . .
H42A H 0.0759 0.3829 0.3121 0.031 Uiso 1 1 calc R . .
C43 C -0.0873(3) 0.4864(3) 0.2371(2) 0.0286(8) Uani 1 1 d . . .
H43A H -0.1681 0.4818 0.2803 0.034 Uiso 1 1 calc R . .
C44 C -0.1135(3) 0.5518(3) 0.1555(2) 0.0278(8) Uani 1 1 d . . .
H44A H -0.2127 0.5914 0.1422 0.033 Uiso 1 1 calc R . .
C45 C 0.0032(4) 0.5599(3) 0.0934(2) 0.0279(8) Uani 1 1 d . . .
H45A H -0.0155 0.6069 0.0375 0.033 Uiso 1 1 calc R . .
C46 C 0.1486(3) 0.4995(3) 0.1120(2) 0.0221(7) Uani 1 1 d . . .
H46A H 0.2288 0.5048 0.0684 0.027 Uiso 1 1 calc R . .
C51 C 0.3710(3) 0.5899(3) 0.30883(18) 0.0187(7) Uani 1 1 d . . .
C52 C 0.2395(4) 0.6957(3) 0.28643(19) 0.0242(8) Uani 1 1 d . . .
H52A H 0.1590 0.6677 0.2756 0.029 Uiso 1 1 calc R . .
C53 C 0.2254(4) 0.8372(3) 0.28002(19) 0.0282(8) Uani 1 1 d . . .
H53A H 0.1357 0.9059 0.2649 0.034 Uiso 1 1 calc R . .
C54 C 0.3402(4) 0.8807(3) 0.29532(19) 0.0278(8) Uani 1 1 d . . .
H54A H 0.3301 0.9791 0.2909 0.033 Uiso 1 1 calc R . .
C55 C 0.4712(4) 0.7797(3) 0.3173(2) 0.0293(8) Uani 1 1 d . . .
H55A H 0.5511 0.8085 0.3282 0.035 Uiso 1 1 calc R . .
C56 C 0.4843(3) 0.6376(3) 0.32318(19) 0.0234(7) Uani 1 1 d . . .
H56A H 0.5747 0.5696 0.3377 0.028 Uiso 1 1 calc R . .
C61 C 0.3038(3) 0.3183(3) 0.41918(18) 0.0178(7) Uani 1 1 d . . .
C62 C 0.3388(3) 0.1713(3) 0.4450(2) 0.0234(7) Uani 1 1 d . . .
H62A H 0.4009 0.1125 0.4067 0.028 Uiso 1 1 calc R . .
C63 C 0.2878(3) 0.1080(4) 0.5229(2) 0.0273(8) Uani 1 1 d . . .
H63A H 0.3125 0.0072 0.5376 0.033 Uiso 1 1 calc R . .
C64 C 0.2002(4) 0.1912(4) 0.5800(2) 0.0279(8) Uani 1 1 d . . .
H64A H 0.1664 0.1483 0.6350 0.033 Uiso 1 1 calc R . .
C65 C 0.1618(4) 0.3378(4) 0.5566(2) 0.0273(8) Uani 1 1 d . . .
H65A H 0.1004 0.3959 0.5954 0.033 Uiso 1 1 calc R . .
C66 C 0.2121(3) 0.3995(3) 0.47774(19) 0.0230(7) Uani 1 1 d . . .
H66A H 0.1837 0.5003 0.4625 0.028 Uiso 1 1 calc R . .
