#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/36/7103633.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_7103633
loop_
_publ_author_name
'Yang, Xiaowu'
'Brown, Amy L.'
'Furukawa, Mako'
'Li, Shoujian'
'Gardinier, Wendy E.'
'Bukowski, Eric J.'
'Bright, Frank V.'
'Zheng, Chong'
'Zeng, Xiao Cheng'
'Gong, Bing'
_publ_section_title
;
 A new strategy for folding oligo(m-phenylene ethynylenes).
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              56
_journal_page_last               57
_journal_paper_doi               10.1039/b209809a
_journal_year                    2003
_chemical_formula_sum            'C31 H37 N5 O6 Si'
_chemical_formula_weight         603.75
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.143(3)
_cell_angle_beta                 90.863(4)
_cell_angle_gamma                99.193(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8811(19)
_cell_length_b                   13.014(3)
_cell_length_c                   14.189(3)
_cell_measurement_reflns_used    472
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      -14
_cell_volume                     1623.4(5)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens SMART CCD  PLATFORM'
_diffrn_measurement_method       'ω 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7198
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0051(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.123
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0588P)²+1.0812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                3807
_reflns_number_total             4472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209809a.txt
_cod_data_source_block           2c
_cod_database_code               7103633
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
Si Si 0.20943(16) 0.15740(14) 0.11164(12) 0.0838(5) Uani 1 1 d . . .
C1 C -0.0004(4) 0.1031(3) 0.3668(3) 0.0517(10) Uani 1 1 d . . .
C2 C 0.0544(4) 0.1855(3) 0.4683(3) 0.0526(10) Uani 1 1 d . . .
C3 C -0.0095(4) 0.1816(3) 0.5537(3) 0.0554(11) Uani 1 1 d . . .
H3 H 0.0260 0.2352 0.6208 0.053(11) Uiso 1 1 calc R . .
C4 C -0.1257(4) 0.0989(3) 0.5406(3) 0.0504(10) Uani 1 1 d . . .
C5 C -0.1802(4) 0.0174(3) 0.4392(3) 0.0498(10) Uani 1 1 d . . .
C6 C -0.1162(4) 0.0220(3) 0.3545(3) 0.0547(11) Uani 1 1 d . . .
H6 H -0.1524 -0.0312 0.2874 0.055(11) Uiso 1 1 calc R . .
C7 C -0.2998(4) -0.0707(4) 0.4177(3) 0.0568(11) Uani 1 1 d . . .
C8 C -0.3993(4) -0.1467(4) 0.3913(3) 0.0551(11) Uani 1 1 d . . .
C9 C -0.5190(4) -0.2354(3) 0.3652(3) 0.0528(10) Uani 1 1 d . . .
C10 C -0.5627(4) -0.3074(3) 0.2611(3) 0.0591(11) Uani 1 1 d . . .
H10 H -0.5111 -0.2987 0.2098 0.046(10) Uiso 1 1 calc R . .
C11 C -0.6810(4) -0.3923(3) 0.2306(3) 0.0567(11) Uani 1 1 d . . .
C12 C -0.7536(4) -0.4066(3) 0.3099(3) 0.0547(10) Uani 1 1 d . . .
C13 C -0.7081(4) -0.3357(3) 0.4150(3) 0.0548(11) Uani 1 1 d . . .
H13 H -0.7565 -0.3469 0.4666 0.064(12) Uiso 1 1 calc R . .
C14 C -0.5922(4) -0.2488(3) 0.4443(3) 0.0512(10) Uani 1 1 d . . .
N21 N 0.1704(4) 0.2678(3) 0.4775(3) 0.0667(10) Uani 1 1 d . . .
H21 H 0.2020 0.2606 0.4193 0.053(12) Uiso 1 1 calc R . .
C22 C 0.2410(5) 0.3576(4) 0.5643(4) 0.0650(12) Uani 1 1 d . . .
C23 C 0.3576(5) 0.4318(5) 0.5432(5) 0.0842(15) Uani 1 1 d . . .
H23A H 0.3648 0.4019 0.4693 0.18(3) Uiso 1 1 calc R . .
H23B H 0.4420 0.4317 0.5776 0.20(4) Uiso 1 1 calc R . .
H23C H 0.3407 0.5093 0.5693 0.17(3) Uiso 1 1 calc R . .
O22 O 0.2097(4) 0.3762(3) 0.6507(3) 0.0974(12) Uani 1 1 d . . .
C41 C -0.1912(5) 0.0959(4) 0.6327(3) 0.0556(10) Uani 1 1 d . . .
O42 O -0.1229(3) 0.1758(3) 0.7227(2) 0.0712(9) Uani 1 1 d . . .
O41 O -0.2923(3) 0.0306(3) 0.6306(2) 0.0812(10) Uani 1 1 d . . .
C43 C -0.1791(6) 0.1816(5) 0.8180(3) 0.0797(15) Uani 1 1 d . . .
H43A H -0.1218 0.2416 0.8771 0.111(19) Uiso 1 1 calc R . .
H43B H -0.1822 0.1090 0.8210 0.106(19) Uiso 1 1 calc R . .
H43C H -0.2704 0.1982 0.8190 0.16(3) Uiso 1 1 calc R . .
C101 C 0.0656(4) 0.1080(3) 0.2786(3) 0.0581(11) Uani 1 1 d . . .
C102 C 0.1252(5) 0.1194(4) 0.2083(3) 0.0641(12) Uani 1 1 d . . .
C103 C 0.0731(8) 0.1828(9) 0.0374(7) 0.129(3) Uani 1 1 d . . .
H10A H 0.1131 0.2044 -0.0143 0.24(4) Uiso 1 1 calc R . .
H10B H 0.0300 0.2437 0.0844 0.17(4) Uiso 1 1 calc R . .
H10C H 0.0054 0.1134 0.0035 0.23(5) Uiso 1 1 calc R . .
C104 C 0.2939(9) 0.0381(7) 0.0240(6) 0.131(3) Uani 1 1 d . . .
H10D H 0.3393 0.0596 -0.0261 0.19(3) Uiso 1 1 calc R . .
H10E H 0.2257 -0.0304 -0.0120 0.15(3) Uiso 1 1 calc R . .
H10F H 0.3603 0.0237 0.0648 0.22(5) Uiso 1 1 calc R . .
C105 C 0.3394(7) 0.2896(6) 0.1871(7) 0.122(2) Uani 1 1 d . . .
H10G H 0.3877 0.3139 0.1397 0.24(4) Uiso 1 1 calc R . .
H10H H 0.4036 0.2734 0.2281 0.18(4) Uiso 1 1 calc R . .
H10I H 0.2942 0.3498 0.2325 0.17(3) Uiso 1 1 calc R . .
N111 N -0.7287(4) -0.4647(3) 0.1250(3) 0.0651(10) Uani 1 1 d . . .
N112 N -0.6726(4) -0.4228(3) 0.0650(3) 0.0737(11) Uani 1 1 d . . .
N113 N -0.7140(5) -0.4817(4) -0.0353(3) 0.0914(14) Uani 1 1 d . . .
C114 C -0.6521(7) -0.4313(5) -0.1027(4) 0.0969(19) Uani 1 1 d . . .
H11A H -0.5530 -0.4118 -0.0860 0.14(3) Uiso 1 1 calc R . .
H11B H -0.6706 -0.4887 -0.1749 0.14(2) Uiso 1 1 calc R . .
C115 C -0.8304(6) -0.5826(4) -0.0784(4) 0.0909(17) Uani 1 1 d . . .
H11C H -0.8812 -0.5869 -0.0219 0.073(13) Uiso 1 1 calc R . .
H11D H -0.8928 -0.5727 -0.1261 0.13(2) Uiso 1 1 calc R . .
C116 C -0.7029(8) -0.3281(7) -0.0924(7) 0.119(2) Uani 1 1 d . . .
H11E H -0.6587 -0.2993 -0.1384 0.13(2) Uiso 1 1 calc R . .
H11F H -0.6830 -0.2701 -0.0215 0.20(4) Uiso 1 1 calc R . .
H11G H -0.8006 -0.3470 -0.1105 0.21(4) Uiso 1 1 calc R . .
C117 C -0.7770(8) -0.6898(6) -0.1339(6) 0.121(2) Uani 1 1 d . . .
H11H H -0.8523 -0.7542 -0.1614 0.7(2) Uiso 1 1 calc R . .
H11I H -0.7162 -0.6998 -0.0863 0.20(4) Uiso 1 1 calc R . .
H11J H -0.7276 -0.6856 -0.1902 0.23(4) Uiso 1 1 calc R . .
C121 C -0.8847(5) -0.4906(4) 0.2858(4) 0.0628(12) Uani 1 1 d . . .
O121 O -0.9639(4) -0.5238(4) 0.2097(3) 0.1021(13) Uani 1 1 d . . .
O122 O -0.9084(3) -0.5250(3) 0.3612(2) 0.0755(9) Uani 1 1 d . . .
C123 C -1.0380(5) -0.6013(5) 0.3485(4) 0.0790(15) Uani 1 1 d . . .
H12A H -1.0441 -0.6208 0.4066 0.112(19) Uiso 1 1 calc R . .
H12B H -1.0432 -0.6705 0.2848 0.16(3) Uiso 1 1 calc R . .
H12C H -1.1126 -0.5634 0.3456 0.083(16) Uiso 1 1 calc R . .
N141 N -0.5467(4) -0.1721(3) 0.5487(3) 0.0607(9) Uani 1 1 d . . .
H141 H -0.4807 -0.1160 0.5579 0.080(15) Uiso 1 1 calc R . .
C142 C -0.5941(5) -0.1753(4) 0.6371(3) 0.0700(13) Uani 1 1 d . . .
O142 O -0.6786(5) -0.2533(4) 0.6368(3) 0.1193(15) Uani 1 1 d . . .
C143 C -0.5350(7) -0.0717(5) 0.7373(4) 0.0923(17) Uani 1 1 d . . .
H14A H -0.4705 -0.0189 0.7217 0.23(4) Uiso 1 1 calc R . .
H14B H -0.4889 -0.0963 0.7820 0.23(4) Uiso 1 1 calc R . .
H14C H -0.6080 -0.0340 0.7720 0.22(4) 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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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'
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
C102 Si C103 106.4(3) . . ?
C102 Si C105 105.7(3) . . ?
C103 Si C105 112.7(4) . . ?
C102 Si C104 110.1(3) . . ?
C103 Si C104 111.0(4) . . ?
C105 Si C104 110.6(4) . . ?
C6 C1 C2 119.6(3) . . ?
C6 C1 C101 121.9(4) . . ?
C2 C1 C101 118.5(3) . . ?
C3 C2 N21 123.3(4) . . ?
C3 C2 C1 118.7(4) . . ?
N21 C2 C1 118.0(3) . . ?
C2 C3 C4 121.3(4) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 C41 120.3(4) . . ?
C5 C4 C41 120.0(4) . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 C7 117.5(4) . . ?
C4 C5 C7 123.8(3) . . ?
C1 C6 C5 122.0(4) . . ?
C8 C7 C5 174.7(4) . . ?
C7 C8 C9 177.2(4) . . ?
C10 C9 C14 120.1(4) . . ?
C10 C9 C8 119.6(3) . . ?
C14 C9 C8 120.3(4) . . ?
C9 C10 C11 122.4(4) . . ?
C10 C11 C12 117.5(4) . . ?
C10 C11 N111 123.2(4) . . ?
C12 C11 N111 119.3(4) . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 C121 118.0(4) . . ?
C11 C12 C121 121.7(4) . . ?
C14 C13 C12 121.7(4) . . ?
C13 C14 C9 118.1(4) . . ?
C13 C14 N141 123.5(3) . . ?
C9 C14 N141 118.3(3) . . ?
C22 N21 C2 130.1(4) . . ?
O22 C22 N21 121.9(4) . . ?
O22 C22 C23 123.0(5) . . ?
N21 C22 C23 115.1(5) . . ?
O41 C41 O42 121.9(4) . . ?
O41 C41 C4 126.0(4) . . ?
O42 C41 C4 112.1(4) . . ?
C41 O42 C43 116.9(4) . . ?
C102 C101 C1 175.8(4) . . ?
C101 C102 Si 171.8(4) . . ?
N112 N111 C11 110.7(3) . . ?
N111 N112 N113 115.7(3) . . ?
N112 N113 C114 115.2(4) . . ?
N112 N113 C115 123.9(4) . . ?
C114 N113 C115 120.3(4) . . ?
C116 C114 N113 113.5(5) . . ?
C117 C115 N113 110.0(6) . . ?
O121 C121 O122 122.1(4) . . ?
O121 C121 C12 125.9(4) . . ?
O122 C121 C12 112.0(4) . . ?
C121 O122 C123 116.4(4) . . ?
C142 N141 C14 128.2(4) . . ?
O142 C142 N141 123.4(4) . . ?
O142 C142 C143 121.7(4) . . ?
N141 C142 C143 114.9(4) . . ?
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 C102 1.816(4) . ?
Si C103 1.852(7) . ?
Si C105 1.855(6) . ?
Si C104 1.859(7) . ?
C1 C6 1.381(5) . ?
C1 C2 1.412(5) . ?
C1 C101 1.441(5) . ?
C2 C3 1.391(5) . ?
C2 N21 1.401(5) . ?
C3 C4 1.392(5) . ?
C4 C5 1.408(5) . ?
C4 C41 1.479(5) . ?
C5 C6 1.384(5) . ?
C5 C7 1.436(6) . ?
C7 C8 1.204(5) . ?
C8 C9 1.434(6) . ?
C9 C10 1.386(5) . ?
C9 C14 1.401(5) . ?
C10 C11 1.393(5) . ?
C11 C12 1.406(5) . ?
C11 N111 1.412(5) . ?
C12 C13 1.398(5) . ?
C12 C121 1.485(6) . ?
C13 C14 1.391(5) . ?
C14 N141 1.405(5) . ?
N21 C22 1.364(6) . ?
C22 O22 1.201(5) . ?
C22 C23 1.500(6) . ?
C41 O41 1.195(5) . ?
C41 O42 1.337(5) . ?
O42 C43 1.446(5) . ?
C101 C102 1.216(5) . ?
N111 N112 1.282(4) . ?
N112 N113 1.317(5) . ?
N113 C114 1.463(6) . ?
N113 C115 1.495(6) . ?
C114 C116 1.459(8) . ?
C115 C117 1.470(8) . ?
C121 O121 1.197(5) . ?
C121 O122 1.336(5) . ?
O122 C123 1.446(5) . ?
N141 C142 1.360(5) . ?
C142 O142 1.205(5) . ?
C142 C143 1.508(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21198965
2 PubChem 101223297
