#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/69/2006980.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006980
loop_
_publ_author_name
'Qiancai Liu'
'Mengxian Ding'
'Yonghua Lin'
'Yan Xing'
_publ_contact_author
;  Prof. Mengxian Ding
   Changchun Institute of Applied Chemistry
   Chinese Academy of Sciences,
   159 Renmin Street, Changchun 130022
   People's Republic of China
;
_publ_section_title
(+-)-7,7,9,9-Tetramethyl-2,3:4,5-dinaphtho-1,6,8-trioxa-7,9-disilacyclonona-2,4-diene
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              145
_journal_page_last               146
_journal_paper_doi               10.1107/S0108270197010317
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C24 H24 O3 Si2'
_chemical_formula_sum            'C24 H24 O3 Si2'
_chemical_formula_weight         416.61
_chemical_melting_point          446.1(10)
_chemical_name_systematic
;
(+-)- 7,7,9,9-tetramethyl-2,3:4,5-di(naphtho)-1,6,8-trioxa-
7,9-disila-cyclonona-2,4-diene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabC
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6940(10)
_cell_length_b                   13.4810(10)
_cell_length_c                   15.307(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.96
_cell_measurement_theta_min      4.83
_cell_volume                     2200.5(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'XL SHELXTL-Plus'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 4-circle-diffractometer'
_diffrn_measurement_method       ω/2θ
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4615
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.26632
_exptl_absorpt_correction_T_min  0.24335
_exptl_absorpt_correction_type
'empirical \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.489
_refine_ls_goodness_of_fit_obs   0.479
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.505
_refine_ls_restrained_S_obs      0.479
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_obs          .0404
_refine_ls_shift/esd_max         0.179
_refine_ls_shift/esd_mean        0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2186P)²+2.3095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1637
_refine_ls_wR_factor_obs         .1217
_reflns_number_observed          2170
_reflns_number_total             3451
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vj1062.cif
_cod_data_source_block           e041
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '172-174\%C' was changed to
'446.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '172-174\%C' was changed to
'446.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.2186P)^2^+2.3095P] 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^)+(0.2186P)^2^+2.3095P] 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      'P 21/n'
_cod_database_code               2006980
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'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Si1 .07382(9) .21983(7) .02170(5) .0446(3) Uani d . 1 . Si
Si2 .05193(9) .37634(6) -.13140(6) .0470(3) Uani d . 1 . Si
O1 .1127(2) .12045(15) -.03390(13) .0432(5) Uani d . 1 . O
O2 .0842(2) .3172(2) -.03994(14) .0520(6) Uani d . 1 . O
O3 .1519(2) .3421(2) -.20241(14) .0513(6) Uani d . 1 . O
C1 -.1070(4) .0605(3) -.3727(2) .0578(9) Uani d . 1 . C
H1 -.188(4) .030(3) -.376(2) .064(11) Uiso d . 1 . H
C2 -.0535(4) .0972(3) -.4427(3) .0700(11) Uani d . 1 . C
H2 -.090(4) .098(3) -.498(3) .093(14) Uiso d . 1 . H
C3 .0612(4) .1464(3) -.4311(2) .0691(11) Uani d . 1 . C
H3 .106(4) .174(3) -.484(3) .090(13) Uiso d . 1 . H
C4 .1206(4) .1580(3) -.3502(2) .0547(9) Uani d . 1 . C
H4 .198(3) .187(3) -.344(2) .048(9) Uiso d . 1 . H
C5 .0669(3) .1216(2) -.2744(2) .0408(7) Uani d . 1 . C
C6 -.0503(3) .0726(2) -.2868(2) .0450(7) Uani d . 1 . C
C7 -.1063(3) .0380(3) -.2123(2) .0533(9) Uani d . 1 . C
H7 -.174(3) .006(3) -.220(2) .054(10) Uiso d . 1 . H
C8 -.0524(3) .0521(2) -.1299(2) .0465(8) Uani d . 1 . C
H8 -.093(3) .028(2) -.082(2) .046(8) Uiso d . 1 . H
C9 .0623(3) .1032(2) -.1182(2) .0388(7) Uani d . 1 . C
C10 .1245(3) .1358(2) -.1881(2) .0378(7) Uani d . 1 . C
C11 .2496(3) .1856(2) -.1754(2) .0392(7) Uani d . 1 . C
C12 .3611(3) .1297(2) -.1549(2) .0424(7) Uani d . 1 . C
C13 .3606(3) .0266(3) -.1404(2) .0498(8) Uani d . 1 . C
H13 .289(3) -.005(2) -.1392(17) .028(7) Uiso d . 1 . H
C14 .4690(4) -.0243(3) -.1177(3) .0647(10) Uani d . 1 . C
H14 .471(4) -.092(4) -.105(3) .080(13) Uiso d . 1 . H
C15 .5836(4) .0256(4) -.1111(3) .0733(12) Uani d . 1 . C
H15 .6569(4) -.0093(4) -.0953(3) .050 Uiso calc R 1 . H
C16 .5893(4) .1242(4) -.1272(3) .0679(11) Uani d . 1 . C
H16 .669(5) .167(3) -.126(3) .096(14) Uiso d . 1 . H
C17 .4796(3) .1798(3) -.1495(2) .0512(8) Uani d . 1 . C
C18 .4825(4) .2821(3) -.1651(2) .0592(10) Uani d . 1 . C
H18 .561(4) .313(3) -.167(3) .082(13) Uiso d . 1 . H
C19 .3755(4) .3352(3) -.1821(2) .0545(9) Uani d . 1 . C
H19 .373(3) .406(3) -.194(2) .062(10) Uiso d . 1 . H
C20 .2588(3) .2863(2) -.1856(2) .0431(7) Uani d . 1 . C
C21 .0720(5) .5099(3) -.1124(3) .0843(14) Uani d . 1 . C
H21A .0530(5) .5450(3) -.1663(3) .080 Uiso calc R 1 . H
H21B .1571(5) .5231(3) -.0912(3) .080 Uiso calc R 1 . H
H21C .0164(5) .5314(3) -.0698(3) .080 Uiso calc R 1 . H
C22 -.1062(4) .3448(4) -.1792(3) .0782(12) Uani d . 1 . C
H22A -.1231(4) .3806(4) -.2330(3) .080 Uiso calc R 1 . H
H22B -.1670(4) .3627(4) -.1389(3) .080 Uiso calc R 1 . H
H22C -.1110(4) .2749(4) -.1906(3) .080 Uiso calc R 1 . H
C23 .1873(4) .2264(3) .1168(3) .0719(11) Uani d . 1 . C
H23A .1797(4) .1683(3) .1524(3) .080 Uiso calc R 1 . H
H23B .1712(4) .2844(3) .1506(3) .080 Uiso calc R 1 . H
H23C .2705(4) .2299(3) .0976(3) .080 Uiso calc R 1 . H
C24 -.0877(4) .2075(3) .0541(3) .0720(11) Uani d . 1 . C
H24A -.0936(4) .1500(3) .0905(3) .080 Uiso calc R 1 . H
H24B -.1442(4) .2007(3) .0027(3) .080 Uiso calc R 1 . H
H24C -.1095(4) .2655(3) .0861(3) .080 Uiso calc R 1 . H
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O2 Si1 O1 108.91(11) yes
O2 Si1 C23 110.7(2) ?
O1 Si1 C23 105.8(2) ?
O2 Si1 C24 109.6(2) ?
O1 Si1 C24 110.0(2) ?
C23 Si1 C24 111.7(2) ?
O2 Si2 O3 108.95(12) yes
O2 Si2 C21 109.3(2) ?
O3 Si2 C21 107.8(2) ?
O2 Si2 C22 111.0(2) ?
O3 Si2 C22 107.2(2) ?
C21 Si2 C22 112.5(2) ?
C9 O1 Si1 121.4(2) yes
Si2 O2 Si1 151.2(2) yes
C20 O3 Si2 126.9(2) yes
C2 C1 C6 121.3(4) ?
C1 C2 C3 119.7(4) ?
C4 C3 C2 121.2(4) ?
C3 C4 C5 120.9(4) ?
C6 C5 C4 117.4(3) ?
C6 C5 C10 120.1(3) ?
C4 C5 C10 122.4(3) ?
C7 C6 C1 122.4(3) ?
C7 C6 C5 118.2(3) ?
C1 C6 C5 119.4(3) ?
C8 C7 C6 121.9(3) ?
C7 C8 C9 119.4(3) ?
C10 C9 O1 119.8(3) ?
C10 C9 C8 121.8(3) ?
O1 C9 C8 118.4(3) ?
C9 C10 C5 118.5(3) ?
C9 C10 C11 121.5(3) ?
C5 C10 C11 120.0(3) ?
C20 C11 C12 118.9(3) ?
C20 C11 C10 120.0(3) ?
C12 C11 C10 121.1(3) ?
C13 C12 C11 123.0(3) ?
C13 C12 C17 118.0(3) ?
C11 C12 C17 119.0(3) ?
C14 C13 C12 121.4(4) ?
C13 C14 C15 120.0(4) ?
C16 C15 C14 120.8(4) ?
C15 C16 C17 121.1(4) ?
C18 C17 C16 122.3(3) ?
C18 C17 C12 119.0(3) ?
C16 C17 C12 118.7(3) ?
C19 C18 C17 121.5(3) ?
C18 C19 C20 119.5(3) ?
C11 C20 O3 119.8(3) ?
C11 C20 C19 122.0(3) ?
O3 C20 C19 118.2(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 O2 . 1.626(2) yes
Si1 O1 . 1.657(2) ?
Si1 C23 . 1.826(4) ?
Si1 C24 . 1.840(4) ?
Si2 O2 . 1.625(2) yes
Si2 O3 . 1.647(2) yes
Si2 C21 . 1.833(4) ?
Si2 C22 . 1.841(4) ?
O1 C9 . 1.381(3) yes
O3 C20 . 1.376(4) yes
C1 C2 . 1.347(6) ?
C1 C6 . 1.415(5) ?
C2 C3 . 1.393(6) ?
C3 C4 . 1.358(5) ?
C4 C5 . 1.420(4) ?
C5 C6 . 1.416(4) ?
C5 C10 . 1.428(4) ?
C6 C7 . 1.406(5) ?
C7 C8 . 1.361(5) ?
C8 C9 . 1.406(4) ?
C9 C10 . 1.373(4) ?
C10 C11 . 1.497(4) ?
C11 C20 . 1.371(4) ?
C11 C12 . 1.425(4) ?
C12 C13 . 1.408(5) ?
C12 C17 . 1.433(4) ?
C13 C14 . 1.369(5) ?
C14 C15 . 1.394(6) ?
C15 C16 . 1.355(6) ?
C16 C17 . 1.412(5) ?
C17 C18 . 1.400(5) ?
C18 C19 . 1.358(5) ?
C19 C20 . 1.409(5) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O2 Si1 O1 C9 -48.3(2)
C23 Si1 O1 C9 -167.3(2)
C24 Si1 O1 C9 71.9(3)
O3 Si2 O2 Si1 -83.5(3)
C21 Si2 O2 Si1 159.0(3)
C22 Si2 O2 Si1 34.3(4)
O1 Si1 O2 Si2 51.3(4)
C23 Si1 O2 Si2 167.1(3)
C24 Si1 O2 Si2 -69.2(4)
O2 Si2 O3 C20 -10.2(3)
C21 Si2 O3 C20 108.2(3)
C22 Si2 O3 C20 -130.4(3)
C6 C1 C2 C3 1.4(6)
C1 C2 C3 C4 0.1(7)
C2 C3 C4 C5 -0.9(6)
C3 C4 C5 C6 0.3(5)
C3 C4 C5 C10 -177.6(3)
C2 C1 C6 C7 177.7(4)
C2 C1 C6 C5 -1.9(5)
C4 C5 C6 C7 -178.6(3)
C10 C5 C6 C7 -0.6(4)
C4 C5 C6 C1 1.1(4)
C10 C5 C6 C1 179.0(3)
C1 C6 C7 C8 -178.4(3)
C5 C6 C7 C8 1.3(5)
C6 C7 C8 C9 0.4(5)
Si1 O1 C9 C10 92.8(3)
Si1 O1 C9 C8 -87.1(3)
C7 C8 C9 C10 -2.7(5)
C7 C8 C9 O1 177.2(3)
O1 C9 C10 C5 -176.7(2)
C8 C9 C10 C5 3.3(4)
O1 C9 C10 C11 3.2(4)
C8 C9 C10 C11 -176.9(3)
C6 C5 C10 C9 -1.6(4)
C4 C5 C10 C9 176.3(3)
C6 C5 C10 C11 178.6(3)
C4 C5 C10 C11 -3.6(4)
C9 C10 C11 C20 -104.7(3)
C5 C10 C11 C20 75.1(4)
C9 C10 C11 C12 76.9(4)
C5 C10 C11 C12 -103.3(3)
C20 C11 C12 C13 177.9(3)
C10 C11 C12 C13 -3.7(4)
C20 C11 C12 C17 -2.8(4)
C10 C11 C12 C17 175.6(3)
C11 C12 C13 C14 -177.6(3)
C17 C12 C13 C14 3.1(5)
C12 C13 C14 C15 -1.9(6)
C13 C14 C15 C16 -0.3(6)
C14 C15 C16 C17 1.3(6)
C15 C16 C17 C18 178.9(4)
C15 C16 C17 C12 -0.1(6)
C13 C12 C17 C18 179.0(3)
C11 C12 C17 C18 -0.4(4)
C13 C12 C17 C16 -2.0(5)
C11 C12 C17 C16 178.6(3)
C16 C17 C18 C19 -176.7(3)
C12 C17 C18 C19 2.3(5)
C17 C18 C19 C20 -1.0(5)
C12 C11 C20 O3 -177.7(2)
C10 C11 C20 O3 3.9(4)
C12 C11 C20 C19 4.2(4)
C10 C11 C20 C19 -174.2(3)
Si2 O3 C20 C11 77.3(4)
Si2 O3 C20 C19 -104.6(3)
C18 C19 C20 C11 -2.3(5)
C18 C19 C20 O3 179.6(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8773392
