#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000259.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_4000259
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm021715z
_journal_year                    2003
_chemical_formula_sum            'C36 H26 Si'
_chemical_formula_weight         486.66
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.2430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5005(10)
_cell_length_b                   7.5768(4)
_cell_length_c                   21.7704(12)
_cell_measurement_reflns_used    4663
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.41
_cell_volume                     2782.5(3)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25301
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²+0.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                3957
_reflns_number_total             4852
_reflns_threshold_expression     >2sigma(I)
_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 2.4.1 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      P2(1)/c
_cod_database_code               4000259
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.24541(3) 0.36079(7) 0.53870(3) 0.04218(18) Uani 1 1 d . . .
C1 C 0.29270(14) 0.1682(3) 0.58908(11) 0.0563(6) Uani 1 1 d . . .
C2 C 0.32932(19) 0.0519(4) 0.62256(14) 0.0839(8) Uani 1 1 d . . .
H2 H 0.3528 -0.0528 0.6501 0.160(15) Uiso 1 1 d R . .
C10 C 0.21139(12) 0.3363(3) 0.44574(9) 0.0471(5) Uani 1 1 d . . .
C11 C 0.14537(12) 0.2220(3) 0.40349(10) 0.0523(5) Uani 1 1 d . . .
C12 C 0.12787(17) 0.0744(4) 0.43135(14) 0.0843(9) Uani 1 1 d . . .
H12A H 0.1601 0.0459 0.4758 0.101 Uiso 1 1 calc R . .
C13 C 0.0642(2) -0.0329(4) 0.39567(17) 0.1082(12) Uani 1 1 d . . .
H13A H 0.0541 -0.1319 0.4162 0.130 Uiso 1 1 calc R . .
C14 C 0.01620(19) 0.0053(5) 0.33071(16) 0.0977(10) Uani 1 1 d . . .
H14A H -0.0263 -0.0679 0.3063 0.117 Uiso 1 1 calc R . .
C15 C 0.03082(19) 0.1510(6) 0.30190(14) 0.1028(12) Uani 1 1 d . . .
H15A H -0.0023 0.1785 0.2576 0.123 Uiso 1 1 calc R . .
C16 C 0.09435(16) 0.2597(5) 0.33736(12) 0.0863(9) Uani 1 1 d . . .
H16A H 0.1031 0.3598 0.3166 0.104 Uiso 1 1 calc R . .
C20 C 0.25176(12) 0.4573(3) 0.42700(9) 0.0473(5) Uani 1 1 d . . .
C21 C 0.23953(12) 0.4976(3) 0.35634(10) 0.0568(6) Uani 1 1 d . . .
C22 C 0.26083(17) 0.3770(4) 0.31939(12) 0.0815(9) Uani 1 1 d . . .
H22A H 0.2812 0.2678 0.3380 0.098 Uiso 1 1 calc R . .
C23 C 0.2521(2) 0.4176(7) 0.25514(15) 0.1122(13) Uani 1 1 d . . .
H23A H 0.2679 0.3363 0.2311 0.135 Uiso 1 1 calc R . .
C24 C 0.2211(2) 0.5723(7) 0.22660(15) 0.1138(14) Uani 1 1 d . . .
H24A H 0.2152 0.5974 0.1830 0.137 Uiso 1 1 calc R . .
C25 C 0.19850(19) 0.6926(5) 0.26165(15) 0.1001(11) Uani 1 1 d . . .
H25A H 0.1765 0.7995 0.2418 0.120 Uiso 1 1 calc R . .
C26 C 0.20827(16) 0.6558(4) 0.32703(12) 0.0759(8) Uani 1 1 d . . .
H26A H 0.1935 0.7391 0.3511 0.091 Uiso 1 1 calc R . .
C30 C 0.31422(12) 0.5626(3) 0.48280(9) 0.0452(5) Uani 1 1 d . . .
C31 C 0.36047(13) 0.6932(3) 0.46311(10) 0.0524(5) Uani 1 1 d . . .
C32 C 0.41344(15) 0.6396(4) 0.43676(12) 0.0701(7) Uani 1 1 d . . .
H32A H 0.4219 0.5197 0.4333 0.084 Uiso 1 1 calc R . .
C33 C 0.4533(2) 0.7591(6) 0.41581(14) 0.0994(11) Uani 1 1 d . . .
H33A H 0.4891 0.7204 0.3987 0.119 Uiso 1 1 calc R . .
C34 C 0.4412(3) 0.9322(7) 0.41968(17) 0.1167(16) Uani 1 1 d . . .
H34A H 0.4683 1.0129 0.4047 0.140 Uiso 1 1 calc R . .
C35 C 0.3893(2) 0.9917(5) 0.44563(17) 0.1049(12) Uani 1 1 d . . .
H35A H 0.3813 1.1122 0.4483 0.126 Uiso 1 1 calc R . .
C36 C 0.34886(17) 0.8711(4) 0.46779(13) 0.0743(7) Uani 1 1 d . . .
H36A H 0.3140 0.9104 0.4858 0.089 Uiso 1 1 calc R . .
C40 C 0.32115(11) 0.5293(3) 0.54588(9) 0.0430(5) Uani 1 1 d . . .
C41 C 0.37887(12) 0.5991(3) 0.61085(9) 0.0437(5) Uani 1 1 d . . .
C42 C 0.45408(13) 0.6584(3) 0.62170(11) 0.0589(6) Uani 1 1 d . . .
H42A H 0.4698 0.6579 0.5863 0.071 Uiso 1 1 calc R . .
C43 C 0.50608(15) 0.7182(4) 0.68446(12) 0.0720(7) Uani 1 1 d . . .
H43A H 0.5563 0.7569 0.6907 0.086 Uiso 1 1 calc R . .
C44 C 0.48412(16) 0.7209(3) 0.73722(11) 0.0674(7) Uani 1 1 d . . .
H44A H 0.5192 0.7621 0.7791 0.081 Uiso 1 1 calc R . .
C45 C 0.41087(16) 0.6630(3) 0.72821(11) 0.0621(6) Uani 1 1 d . . .
H45A H 0.3956 0.6652 0.7639 0.074 Uiso 1 1 calc R . .
C46 C 0.35906(14) 0.6010(3) 0.66591(10) 0.0531(5) Uani 1 1 d . . .
H46A H 0.3096 0.5593 0.6607 0.064 Uiso 1 1 calc R . .
C51 C 0.16578(13) 0.4458(3) 0.56148(10) 0.0554(6) Uani 1 1 d . . .
C52 C 0.13801(18) 0.6157(4) 0.54182(15) 0.0915(10) Uani 1 1 d . . .
H52A H 0.1592 0.6816 0.5171 0.110 Uiso 1 1 calc R . .
C53 C 0.0803(2) 0.6891(7) 0.5577(2) 0.1270(16) Uani 1 1 d . . .
H53A H 0.0623 0.8028 0.5433 0.152 Uiso 1 1 calc R . .
C54 C 0.0501(2) 0.5984(9) 0.5936(3) 0.139(2) Uani 1 1 d . . .
H54A H 0.0112 0.6499 0.6045 0.167 Uiso 1 1 calc R . .
C55 C 0.0746(3) 0.4319(8) 0.6146(2) 0.1313(17) Uani 1 1 d . . .
H55A H 0.0526 0.3695 0.6396 0.158 Uiso 1 1 calc R . .
C56 C 0.13381(18) 0.3542(5) 0.59838(16) 0.0902(9) Uani 1 1 d . . .
H56A H 0.1511 0.2402 0.6128 0.108 Uiso 1 1 calc R . .
