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#$Date: 2016-03-21 09:08:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178618 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/29/4072960.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_4072960
loop_
_publ_author_name
'Liu, Yuxia'
'Steiner, Stephen A.'
'Spahn, Cameron W.'
'Guzei, Ilia A.'
'Toulokhonova, Irina S.'
'West, Robert'
_publ_section_title
;
 A Stable, Highly Fluorescent Vinylogous β-Diketonate Silicon Complex
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1306
_journal_paper_doi               10.1021/om061163k
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C41 H30 O2 Si'
_chemical_formula_sum            'C41 H30 O2 Si'
_chemical_formula_weight         582.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.8910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5233(15)
_cell_length_b                   11.0132(8)
_cell_length_c                   15.5384(11)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.18
_cell_volume                     3043.1(4)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.10'
_computing_publication_material  'SHELXTL Ver. 6.10'
_computing_structure_refinement  'SHELXTL Ver. 6.10'
_computing_structure_solution    'SHELXTL Ver. 6.10 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2850
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.9559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0415
_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)+(0.0949P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                2237
_reflns_number_total             2850
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om061163ksi20061220_073023.cif
_cod_data_source_block           west05
_cod_database_code               4072960
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Si Si 0.0000 0.26884(6) 0.2500 0.0288(2) Uani 1 2 d S
O1 O 0.05291(7) 0.28539(10) 0.40548(10) 0.0319(3) Uani 1 1 d .
C1 C 0.07848(9) 0.18077(15) 0.27423(14) 0.0308(4) Uani 1 1 d .
C2 C 0.06913(10) 0.12707(17) 0.18392(16) 0.0392(5) Uani 1 1 d .
H2 H 0.0227 0.1372 0.1086 0.047 Uiso 1 1 calc R
C3 C 0.12562(11) 0.05959(19) 0.20116(19) 0.0479(5) Uani 1 1 d .
H3 H 0.1173 0.0240 0.1380 0.057 Uiso 1 1 calc R
C4 C 0.19390(11) 0.04394(18) 0.30955(18) 0.0443(5) Uani 1 1 d .
H4 H 0.2324 -0.0034 0.3216 0.053 Uiso 1 1 calc R
C5 C 0.20552(11) 0.09765(18) 0.39971(18) 0.0455(5) Uani 1 1 d .
H5 H 0.2528 0.0891 0.4744 0.055 Uiso 1 1 calc R
C6 C 0.14886(10) 0.16426(17) 0.38252(16) 0.0388(5) Uani 1 1 d .
H6 H 0.1581 0.1999 0.4463 0.047 Uiso 1 1 calc R
C7 C 0.06671(9) 0.39826(14) 0.44022(13) 0.0274(4) Uani 1 1 d .
C8 C 0.03931(8) 0.49001(14) 0.35797(13) 0.0257(4) Uani 1 1 d .
C9 C 0.0000 0.4397(2) 0.2500 0.0263(5) Uani 1 2 d S
C10 C 0.11214(9) 0.41510(15) 0.56396(13) 0.0276(4) Uani 1 1 d .
C11 C 0.15643(9) 0.31868(16) 0.63705(14) 0.0323(4) Uani 1 1 d .
H11 H 0.1543 0.2426 0.6063 0.039 Uiso 1 1 calc R
C12 C 0.20338(10) 0.33319(17) 0.75397(15) 0.0382(5) Uani 1 1 d .
H12 H 0.2338 0.2675 0.8031 0.046 Uiso 1 1 calc R
C13 C 0.20596(10) 0.44322(18) 0.79914(15) 0.0396(5) Uani 1 1 d .
H13 H 0.2392 0.4537 0.8794 0.048 Uiso 1 1 calc R
C14 C 0.16039(10) 0.53802(17) 0.72810(15) 0.0380(4) Uani 1 1 d .
H14 H 0.1611 0.6126 0.7595 0.046 Uiso 1 1 calc R
C15 C 0.11371(9) 0.52454(16) 0.61110(14) 0.0334(4) Uani 1 1 d .
H15 H 0.0826 0.5901 0.5626 0.040 Uiso 1 1 calc R
C16 C 0.05630(9) 0.62198(14) 0.38383(13) 0.0251(4) Uani 1 1 d .
C17 C 0.12465(9) 0.66726(16) 0.42235(14) 0.0333(4) Uani 1 1 d .
H17 H 0.1618 0.6128 0.4382 0.040 Uiso 1 1 calc R
C18 C 0.13929(11) 0.79035(18) 0.43791(16) 0.0430(5) Uani 1 1 d .
H18 H 0.1859 0.8202 0.4631 0.052 Uiso 1 1 calc R
C19 C 0.08632(12) 0.86987(17) 0.41698(16) 0.0466(5) Uani 1 1 d .
H19 H 0.0963 0.9546 0.4275 0.056 Uiso 1 1 calc R
C20 C 0.01853(12) 0.82597(17) 0.38060(16) 0.0433(5) Uani 1 1 d .
H20 H -0.0176 0.8806 0.3677 0.052 Uiso 1 1 calc R
C21 C 0.00326(10) 0.70312(15) 0.36295(14) 0.0310(4) Uani 1 1 d .
H21 H -0.0438 0.6739 0.3364 0.037 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si O1 168.79(8) 2 . yes
O1 Si C9 84.40(4) 2 . yes
O1 Si C9 84.40(4) . . yes
O1 Si C1 93.18(6) 2 2 yes
O1 Si C1 92.56(6) . 2 yes
C9 Si C1 120.83(5) . 2 yes
O1 Si C1 92.56(6) 2 . yes
O1 Si C1 93.18(6) . . yes
C9 Si C1 120.83(5) . . yes
C1 Si C1 118.33(10) 2 . yes
C7 O1 Si 113.70(10) . . ?
C6 C1 C2 115.85(17) . . ?
C6 C1 Si 122.55(14) . . ?
C2 C1 Si 121.60(14) . . ?
C3 C2 C1 122.02(18) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C4 C3 C2 120.34(19) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.12(19) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.49(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 122.15(19) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
O1 C7 C8 117.62(14) . . ?
O1 C7 C10 115.40(14) . . ?
C8 C7 C10 126.95(14) . . ?
C9 C8 C7 110.78(15) . . ?
C9 C8 C16 124.14(15) . . ?
C7 C8 C16 124.82(14) . . ?
C8 C9 C8 133.2(2) . 2 ?
C8 C9 Si 113.42(10) . . ?
C8 C9 Si 113.42(10) 2 . ?
C11 C10 C15 118.63(15) . . ?
C11 C10 C7 118.77(15) . . ?
C15 C10 C7 122.58(15) . . ?
C12 C11 C10 120.55(17) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 119.97(17) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.26(16) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 120.09(17) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.42(16) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C17 C16 C21 118.60(16) . . ?
C17 C16 C8 119.74(14) . . ?
C21 C16 C8 121.52(14) . . ?
C18 C17 C16 120.87(17) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.01(18) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.80(17) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.25(17) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C16 120.45(16) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si O1 1.8660(11) 2 yes
Si O1 1.8660(11) . yes
Si C9 1.881(2) . yes
Si C1 1.8923(18) 2 yes
Si C1 1.8923(18) . yes
O1 C7 1.3087(19) . ?
C1 C6 1.399(2) . ?
C1 C2 1.401(2) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.411(2) . ?
C7 C10 1.478(2) . ?
C8 C9 1.3949(17) . ?
C8 C16 1.491(2) . ?
C9 C8 1.3949(17) 2 ?
C10 C11 1.398(2) . ?
C10 C15 1.398(2) . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.390(2) . ?
C16 C21 1.389(2) . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Si O1 C7 -2.20(10) 2 .
C9 Si O1 C7 -2.18(10) . .
C1 Si O1 C7 -122.92(12) 2 .
C1 Si O1 C7 118.51(11) . .
O1 Si C1 C6 163.38(15) 2 .
O1 Si C1 C6 -6.99(15) . .
C9 Si C1 C6 78.38(15) . .
C1 Si C1 C6 -101.62(15) 2 .
O1 Si C1 C2 -17.11(15) 2 .
O1 Si C1 C2 172.51(14) . .
C9 Si C1 C2 -102.12(14) . .
C1 Si C1 C2 77.88(14) 2 .
C6 C1 C2 C3 1.3(3) . .
Si C1 C2 C3 -178.22(14) . .
C1 C2 C3 C4 -0.4(3) . .
C2 C3 C4 C5 -1.0(3) . .
C3 C4 C5 C6 1.5(3) . .
C4 C5 C6 C1 -0.6(3) . .
C2 C1 C6 C5 -0.8(3) . .
Si C1 C6 C5 178.73(14) . .
Si O1 C7 C8 1.29(18) . .
Si O1 C7 C10 -176.78(10) . .
O1 C7 C8 C9 0.86(19) . .
C10 C7 C8 C9 178.68(13) . .
O1 C7 C8 C16 -173.46(14) . .
C10 C7 C8 C16 4.4(3) . .
C7 C8 C9 C8 177.42(14) . 2
C16 C8 C9 C8 -8.22(11) . 2
C7 C8 C9 Si -2.58(14) . .
C16 C8 C9 Si 171.78(11) . .
O1 Si C9 C8 -177.34(8) 2 .
O1 Si C9 C8 2.66(8) . .
C1 Si C9 C8 92.30(9) 2 .
C1 Si C9 C8 -87.70(9) . .
O1 Si C9 C8 2.66(8) 2 2
O1 Si C9 C8 -177.34(8) . 2
C1 Si C9 C8 -87.70(9) 2 2
C1 Si C9 C8 92.30(9) . 2
O1 C7 C10 C11 20.6(2) . .
C8 C7 C10 C11 -157.26(16) . .
O1 C7 C10 C15 -160.68(16) . .
C8 C7 C10 C15 21.5(3) . .
C15 C10 C11 C12 -2.8(3) . .
C7 C10 C11 C12 175.96(15) . .
C10 C11 C12 C13 0.8(3) . .
C11 C12 C13 C14 1.7(3) . .
C12 C13 C14 C15 -2.2(3) . .
C13 C14 C15 C10 0.2(3) . .
C11 C10 C15 C14 2.3(3) . .
C7 C10 C15 C14 -176.42(15) . .
C9 C8 C16 C17 -94.10(18) . .
C7 C8 C16 C17 79.5(2) . .
C9 C8 C16 C21 81.39(19) . .
C7 C8 C16 C21 -105.02(19) . .
C21 C16 C17 C18 -1.0(2) . .
C8 C16 C17 C18 174.61(15) . .
C16 C17 C18 C19 1.0(3) . .
C17 C18 C19 C20 0.2(3) . .
C18 C19 C20 C21 -1.4(3) . .
C19 C20 C21 C16 1.4(3) . .
C17 C16 C21 C20 -0.2(2) . .
C8 C16 C21 C20 -175.75(15) . .
