#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:54:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180404 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207370.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_7207370
loop_
_publ_author_name
'Mei, J.'
'Wang, J.'
'Qin, A.'
'Zhao, H.'
'Yuan, W.'
'Zhao, Z.'
'Sung, H. H. Y.'
'Deng, C.'
'Zhang, S.'
'Williams, I. D.'
'Sun, J. Z.'
'Tang, B. Z.'
_publ_section_title
;
 Construction of soft porous crystal with silole derivative: strategy of
 framework design, multiple structural transformability and
 mechanofluorochromism
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4290
_journal_paper_doi               10.1039/c1jm12673c
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C41 H32 N4 O Si'
_chemical_formula_weight         624.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 113.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.268(3)
_cell_length_b                   10.287(2)
_cell_length_c                   13.771(4)
_cell_measurement_reflns_used    1347
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.36
_cell_measurement_theta_min      9.48
_cell_volume                     1725.1(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5512
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         10.08
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0562
_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)+(0.0320P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                1810
_reflns_number_total             3033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm12673c.txt
_cod_data_source_block           crystal_R
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1725.2(7)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7207370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Si1 Si 0.0000 0.54209(11) 0.2500 0.0390(3) Uani 1 2 d S
N1 N 0.6881(2) 0.2603(3) 0.4500(2) 0.0655(8) Uani 1 1 d .
N2 N 0.8301(2) 0.6527(3) 0.4748(2) 0.0693(8) Uani 1 1 d .
C1 C 0.1077(2) 0.4145(3) 0.2659(2) 0.0376(6) Uani 1 1 d .
C2 C 0.05860(19) 0.2964(3) 0.2551(2) 0.0395(6) Uani 1 1 d .
C10 C 0.0302(2) 0.6436(3) 0.3700(2) 0.0520(7) Uani 1 1 d .
H10A H 0.0405 0.5873 0.4306 0.078 Uiso 1 1 calc R
H10B H -0.0312 0.7030 0.3584 0.078 Uiso 1 1 calc R
H10C H 0.0973 0.6940 0.3843 0.078 Uiso 1 1 calc R
C11 C 0.22447(19) 0.4433(3) 0.2918(2) 0.0379(6) Uani 1 1 d .
C12 C 0.3100(2) 0.3512(3) 0.3203(2) 0.0452(7) Uani 1 1 d .
H12A H 0.2924 0.2614 0.3175 0.054 Uiso 1 1 calc R
C13 C 0.4175(2) 0.3873(3) 0.3519(2) 0.0447(7) Uani 1 1 d .
H13A H 0.4725 0.3219 0.3703 0.054 Uiso 1 1 calc R
C14 C 0.4484(2) 0.5172(3) 0.3577(2) 0.0415(6) Uani 1 1 d .
C15 C 0.3648(2) 0.6109(3) 0.3277(2) 0.0465(7) Uani 1 1 d .
H15A H 0.3828 0.7005 0.3289 0.056 Uiso 1 1 calc R
C16 C 0.2560(2) 0.5732(3) 0.2962(2) 0.0438(6) Uani 1 1 d .
H16A H 0.2008 0.6385 0.2769 0.053 Uiso 1 1 calc R
C17 C 0.5595(2) 0.5683(3) 0.3912(2) 0.0453(7) Uani 1 1 d .
H17A H 0.5636 0.6603 0.3879 0.054 Uiso 1 1 calc R
C18 C 0.6576(2) 0.5071(3) 0.4261(2) 0.0464(7) Uani 1 1 d .
C19 C 0.6740(2) 0.3702(4) 0.4392(2) 0.0499(7) Uani 1 1 d .
C20 C 0.7545(2) 0.5863(3) 0.4535(2) 0.0518(8) Uani 1 1 d .
C21 C 0.1083(2) 0.1690(2) 0.2464(2) 0.0406(6) Uani 1 1 d .
C22 C 0.1175(3) 0.1398(3) 0.1518(3) 0.0563(8) Uani 1 1 d .
H22A H 0.0927 0.2007 0.0953 0.068 Uiso 1 1 calc R
C23 C 0.1623(3) 0.0231(4) 0.1390(3) 0.0728(10) Uani 1 1 d .
H23A H 0.1668 0.0036 0.0734 0.087 Uiso 1 1 calc R
C24 C 0.2003(3) -0.0646(3) 0.2204(4) 0.0751(11) Uani 1 1 d .
H24A H 0.2320 -0.1442 0.2118 0.090 Uiso 1 1 calc R
C25 C 0.1921(3) -0.0362(3) 0.3157(3) 0.0691(10) Uani 1 1 d .
H25A H 0.2188 -0.0964 0.3726 0.083 Uiso 1 1 calc R
C26 C 0.1451(2) 0.0802(3) 0.3278(3) 0.0545(8) Uani 1 1 d .
H26A H 0.1382 0.0985 0.3925 0.065 Uiso 1 1 calc R
O1S O 0.5000 0.8412(5) 0.2500 0.1096(14) Uiso 0.64 2 d SP
C1SA C 0.5000 0.8412(5) 0.2500 0.1096(14) Uiso 0.64 2 d SPD
H1SA H 0.4978 0.8464 0.3180 0.164 Uiso 0.32 1 d PR
H1SB H 0.4425 0.7727 0.2100 0.164 Uiso 0.32 1 d PR
H1SC H 0.5698 0.7953 0.2592 0.164 Uiso 0.32 1 d PR
C1S C 0.5000 1.0664(10) 0.2500 0.143(3) Uiso 0.36 2 d SPD
H1SD H 0.5032 1.0542 0.3203 0.214 Uiso 0.18 1 d PR
H1SE H 0.5671 1.1055 0.2537 0.214 Uiso 0.18 1 d PR
H1SF H 0.4393 1.1221 0.2110 0.214 Uiso 0.18 1 d PR
O1SA O 0.5000 1.0664(10) 0.2500 0.143(3) Uiso 0.36 2 d SP
C2S C 0.4870(6) 0.9558(8) 0.1986(6) 0.0750(19) Uiso 0.50 1 d PD
C3S C 0.4829(9) 0.9783(11) 0.0992(9) 0.122(3) Uiso 0.50 1 d PD
H3SA H 0.4735 0.9003 0.0582 0.183 Uiso 0.50 1 d PR
H3SB H 0.4226 1.0361 0.0641 0.183 Uiso 0.50 1 d PR
H3SC H 0.5504 1.0198 0.1067 0.183 Uiso 0.50 1 d PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
C10 Si1 C10 111.6(2) . 2
C10 Si1 C1 112.32(11) . 2
C10 Si1 C1 113.65(12) 2 2
C10 Si1 C1 113.65(12) . .
C10 Si1 C1 112.32(11) 2 .
C1 Si1 C1 91.93(16) 2 .
C2 C1 C11 128.2(2) . .
C2 C1 Si1 107.50(17) . .
C11 C1 Si1 124.2(2) . .
C1 C2 C21 125.8(2) . .
C1 C2 C2 116.31(14) . 2
C21 C2 C2 117.75(13) . 2
Si1 C10 H10A 109.5 . .
Si1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C16 C11 C12 116.0(2) . .
C16 C11 C1 118.1(2) . .
C12 C11 C1 125.8(2) . .
C13 C12 C11 121.9(3) . .
C13 C12 H12A 119.0 . .
C11 C12 H12A 119.0 . .
C12 C13 C14 121.7(3) . .
C12 C13 H13A 119.1 . .
C14 C13 H13A 119.1 . .
C13 C14 C15 117.6(2) . .
C13 C14 C17 127.1(3) . .
C15 C14 C17 115.3(3) . .
C16 C15 C14 120.2(3) . .
C16 C15 H15A 119.9 . .
C14 C15 H15A 119.9 . .
C15 C16 C11 122.5(3) . .
C15 C16 H16A 118.7 . .
C11 C16 H16A 118.7 . .
C18 C17 C14 131.0(3) . .
C18 C17 H17A 114.5 . .
C14 C17 H17A 114.5 . .
C17 C18 C19 125.6(3) . .
C17 C18 C20 117.6(3) . .
C19 C18 C20 116.8(3) . .
N1 C19 C18 179.4(3) . .
N2 C20 C18 178.1(4) . .
C26 C21 C22 119.1(3) . .
C26 C21 C2 122.8(3) . .
C22 C21 C2 118.1(3) . .
C23 C22 C21 120.7(3) . .
C23 C22 H22A 119.7 . .
C21 C22 H22A 119.7 . .
C24 C23 C22 120.4(3) . .
C24 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
C23 C24 C25 119.5(3) . .
C23 C24 H24A 120.2 . .
C25 C24 H24A 120.2 . .
C24 C25 C26 120.1(3) . .
C24 C25 H25A 120.0 . .
C26 C25 H25A 120.0 . .
C21 C26 C25 120.3(3) . .
C21 C26 H26A 119.9 . .
C25 C26 H26A 119.9 . .
C2S O1S C2S 58.4(7) . 2_655
C2S O1S H1SA 114.8 . .
C2S O1S H1SA 58.7 2_655 .
C2S O1S H1SB 113.9 . .
C2S O1S H1SB 142.7 2_655 .
H1SA O1S H1SB 105.1 . .
C2S O1S H1SC 113.4 . .
C2S O1S H1SC 115.2 2_655 .
H1SA O1S H1SC 106.9 . .
H1SB O1S H1SC 101.4 . .
C2S C1S C2S 60.1(8) . 2_655
C2S C1S H1SD 111.9 . .
C2S C1S H1SD 53.1 2_655 .
C2S C1S H1SE 108.2 . .
C2S C1S H1SE 114.5 2_655 .
H1SD C1S H1SE 109.5 . .
C2S C1S H1SF 108.3 . .
C2S C1S H1SF 136.0 2_655 .
H1SD C1S H1SF 109.5 . .
H1SE C1S H1SF 109.5 . .
C1S C2S C2S 59.9(4) . 2_655
C1S C2S O1S 120.7(7) . .
C2S C2S O1S 60.8(4) 2_655 .
C1S C2S C3S 109.7(7) . .
C2S C2S C3S 164.8(9) 2_655 .
O1S C2S C3S 128.2(8) . .
C2S C3S H3SA 113.1 . .
C2S C3S H3SB 107.6 . .
H3SA C3S H3SB 109.5 . .
C2S C3S H3SC 107.7 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C10 1.859(3) .
Si1 C10 1.859(3) 2
Si1 C1 1.888(3) 2
Si1 C1 1.888(3) .
N1 C19 1.146(4) .
N2 C20 1.151(4) .
C1 C2 1.359(4) .
C1 C11 1.475(3) .
C2 C21 1.493(4) .
C2 C2 1.505(5) 2
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C16 1.394(4) .
C11 C12 1.409(4) .
C12 C13 1.367(4) .
C12 H12A 0.9500 .
C13 C14 1.391(4) .
C13 H13A 0.9500 .
C14 C15 1.402(4) .
C14 C17 1.456(4) .
C15 C16 1.389(4) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 C18 1.352(4) .
C17 H17A 0.9500 .
C18 C19 1.425(5) .
C18 C20 1.440(4) .
C21 C26 1.377(4) .
C21 C22 1.388(4) .
C22 C23 1.382(4) .
C22 H22A 0.9500 .
C23 C24 1.369(5) .
C23 H23A 0.9500 .
C24 C25 1.389(5) .
C24 H24A 0.9500 .
C25 C26 1.391(4) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
O1S C2S 1.350(8) .
O1S C2S 1.350(8) 2_655
O1S H1SA 0.9497 .
O1S H1SB 1.0236 .
O1S H1SC 1.0016 .
C1S C2S 1.315(9) .
C1S C2S 1.315(9) 2_655
C1S H1SD 0.9600 .
C1S H1SE 0.9599 .
C1S H1SF 0.9600 .
C2S C2S 1.318(15) 2_655
C2S C3S 1.368(11) .
C3S H3SA 0.9600 .
C3S H3SB 0.9600 .
C3S H3SC 0.9600 .
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
C10 Si1 C1 C2 117.5(2) . .
C10 Si1 C1 C2 -114.5(2) 2 .
C1 Si1 C1 C2 2.09(13) 2 .
C10 Si1 C1 C11 -59.1(3) . .
C10 Si1 C1 C11 68.8(2) 2 .
C1 Si1 C1 C11 -174.5(3) 2 .
C11 C1 C2 C21 -12.9(5) . .
Si1 C1 C2 C21 170.7(2) . .
C11 C1 C2 C2 170.8(3) . 2
Si1 C1 C2 C2 -5.6(4) . 2
C2 C1 C11 C16 178.4(3) . .
Si1 C1 C11 C16 -5.7(3) . .
C2 C1 C11 C12 -6.4(4) . .
Si1 C1 C11 C12 169.6(2) . .
C16 C11 C12 C13 1.0(4) . .
C1 C11 C12 C13 -174.3(3) . .
C11 C12 C13 C14 0.1(4) . .
C12 C13 C14 C15 -1.4(4) . .
C12 C13 C14 C17 179.2(3) . .
C13 C14 C15 C16 1.7(4) . .
C17 C14 C15 C16 -178.8(3) . .
C14 C15 C16 C11 -0.6(5) . .
C12 C11 C16 C15 -0.7(4) . .
C1 C11 C16 C15 175.0(3) . .
C13 C14 C17 C18 -1.6(5) . .
C15 C14 C17 C18 178.9(3) . .
C14 C17 C18 C19 -0.7(5) . .
C14 C17 C18 C20 180.0(3) . .
C17 C18 C19 N1 175(100) . .
C20 C18 C19 N1 -6(32) . .
C17 C18 C20 N2 2(10) . .
C19 C18 C20 N2 -177(100) . .
C1 C2 C21 C26 106.0(3) . .
C2 C2 C21 C26 -77.8(4) 2 .
C1 C2 C21 C22 -74.0(4) . .
C2 C2 C21 C22 102.2(3) 2 .
C26 C21 C22 C23 0.3(4) . .
C2 C21 C22 C23 -179.7(3) . .
C21 C22 C23 C24 -1.2(5) . .
C22 C23 C24 C25 0.9(6) . .
C23 C24 C25 C26 0.4(5) . .
C22 C21 C26 C25 0.9(4) . .
C2 C21 C26 C25 -179.1(3) . .
C24 C25 C26 C21 -1.3(5) . .
C2S C1S C2S O1S 0.000(3) 2_655 .
C2S C1S C2S C3S -167.7(11) 2_655 .
C2S O1S C2S C1S 0.000(3) 2_655 .
C2S O1S C2S C3S 165.2(14) 2_655 .
