#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:47:10 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568238.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_1568238
loop_
_publ_author_name
'Zhang, Sutao'
'Han, Yuxi'
'He, Jianghua'
'Zhang, Yuetao'
_publ_section_title
;
 Synthesis of fluorescent poly(silyl indole)s via borane-catalyzed C--H
 silylation of indoles
;
_journal_issue                   4
_journal_name_full               'Polymer Chemistry'
_journal_page_first              492
_journal_page_last               499
_journal_paper_doi               10.1039/D2PY01470J
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C35 H34 Cl3 N2 Si2'
_chemical_formula_weight         645.17
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2022-04-21 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.591(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.255(2)
_cell_length_b                   9.0380(6)
_cell_length_c                   16.9105(17)
_cell_measurement_reflns_used    9595
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.80
_cell_volume                     3322.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40811
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.375
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         4104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0318
_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)+(0.0375P)²+4.8198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                3693
_reflns_number_total             4104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2py01470j2.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568238--1568239.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               1568238
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.085601(14) 0.69244(4) 0.49998(2) 0.01317(9) Uani 1 1 d . . .
Cl02 Cl 0.541169(18) 0.53872(5) 0.71381(3) 0.03352(10) Uani 1 1 d . . .
Cl03 Cl 0.5000 0.26151(7) 0.7500 0.04659(17) Uani 1 2 d S . .
N1 N 0.18058(5) 0.41581(13) 0.71671(8) 0.0207(2) Uani 1 1 d . . .
C10 C 0.32229(5) 0.46488(13) 0.54798(8) 0.0145(2) Uani 1 1 d . . .
C11 C 0.34468(5) 0.60318(13) 0.54179(8) 0.0137(2) Uani 1 1 d . . .
H006 H 0.3360 0.6867 0.5674 0.016 Uiso 1 1 calc R . .
C12 C 0.37947(5) 0.62340(13) 0.49917(8) 0.0137(2) Uani 1 1 d . . .
C5 C 0.28634(5) 0.44823(13) 0.59498(8) 0.0149(2) Uani 1 1 d . . .
C9 C 0.19855(5) 0.51123(13) 0.60946(8) 0.0136(2) Uani 1 1 d . . .
C3 C 0.14077(5) 0.57087(13) 0.59378(8) 0.0141(2) Uani 1 1 d . . .
C4 C 0.23255(5) 0.52883(13) 0.56505(8) 0.0135(2) Uani 1 1 d . . .
H00B H 0.2188 0.5954 0.5149 0.016 Uiso 1 1 calc R . .
C2 C 0.13273(6) 0.50834(15) 0.66138(9) 0.0178(2) Uani 1 1 d . . .
H00C H 0.0984 0.5270 0.6687 0.021 Uiso 1 1 calc R . .
C13 C 0.39046(6) 0.49850(15) 0.46068(9) 0.0191(3) Uani 1 1 d . . .
H00D H 0.4131 0.5087 0.4301 0.023 Uiso 1 1 calc R . .
C15 C 0.33530(6) 0.34250(14) 0.51030(10) 0.0202(3) Uani 1 1 d . . .
H00E H 0.3212 0.2471 0.5147 0.024 Uiso 1 1 calc R . .
C8 C 0.22157(6) 0.41481(15) 0.68568(9) 0.0176(2) Uani 1 1 d . . .
C7 C 0.27538(6) 0.33306(16) 0.71667(9) 0.0221(3) Uani 1 1 d . . .
H00G H 0.2899 0.2683 0.7678 0.027 Uiso 1 1 calc R . .
C6 C 0.30676(6) 0.35000(15) 0.66998(9) 0.0202(3) Uani 1 1 d . . .
H00H H 0.3431 0.2940 0.6889 0.024 Uiso 1 1 calc R . .
C14 C 0.36884(6) 0.35962(15) 0.46636(10) 0.0230(3) Uani 1 1 d . . .
H00I H 0.3770 0.2761 0.4401 0.028 Uiso 1 1 calc R . .
C17 C 0.06129(6) 0.59813(15) 0.38795(9) 0.0218(3) Uani 1 1 d . . .
H00A H 0.0356 0.6655 0.3372 0.033 Uiso 1 1 calc R . .
H00F H 0.0377 0.5090 0.3830 0.033 Uiso 1 1 calc R . .
H00J H 0.0978 0.5706 0.3851 0.033 Uiso 1 1 calc R . .
C16 C 0.01770(6) 0.72453(15) 0.51375(10) 0.0227(3) Uani 1 1 d . . .
H00K H 0.0315 0.7653 0.5749 0.034 Uiso 1 1 calc R . .
H00L H -0.0036 0.6306 0.5067 0.034 Uiso 1 1 calc R . .
H00M H -0.0104 0.7945 0.4669 0.034 Uiso 1 1 calc R . .
C1 C 0.18677(8) 0.3281(2) 0.79295(11) 0.0375(4) Uani 1 1 d . . .
H00N H 0.2229 0.3615 0.8501 0.056 Uiso 1 1 calc R . .
H00O H 0.1917 0.2236 0.7826 0.056 Uiso 1 1 calc R . .
H00P H 0.1499 0.3401 0.7976 0.056 Uiso 1 1 calc R . .
C00M C 0.48252(13) 0.4452(3) 0.71570(19) 0.0223(5) Uani 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 '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
C3 Si1 C16 108.93(6) . . ?
C3 Si1 C17 108.27(6) . . ?
C16 Si1 C17 110.35(7) . . ?
C3 Si1 C12 111.96(5) . 7_566 ?
C16 Si1 C12 108.58(6) . 7_566 ?
C17 Si1 C12 108.76(6) . 7_566 ?
C00M Cl02 C00M 34.36(17) . 2_656 ?
C00M Cl03 C00M 34.81(19) 2_656 . ?
C2 N1 C8 108.40(10) . . ?
C2 N1 C1 126.66(11) . . ?
C8 N1 C1 124.89(12) . . ?
C15 C10 C11 118.43(11) . . ?
C15 C10 C5 120.86(11) . . ?
C11 C10 C5 120.71(11) . . ?
C10 C11 C12 122.54(11) . . ?
C13 C12 C11 117.26(11) . . ?
C13 C12 Si1 120.94(9) . 7_566 ?
C11 C12 Si1 121.69(9) . 7_566 ?
C4 C5 C6 119.90(11) . . ?
C4 C5 C10 120.10(11) . . ?
C6 C5 C10 120.00(11) . . ?
C4 C9 C8 118.48(11) . . ?
C4 C9 C3 133.75(11) . . ?
C8 C9 C3 107.77(10) . . ?
C2 C3 C9 104.79(11) . . ?
C2 C3 Si1 126.16(9) . . ?
C9 C3 Si1 128.89(9) . . ?
C5 C4 C9 119.66(11) . . ?
N1 C2 C3 111.38(11) . . ?
C14 C13 C12 121.18(11) . . ?
C14 C15 C10 120.28(12) . . ?
N1 C8 C7 129.62(12) . . ?
N1 C8 C9 107.65(11) . . ?
C7 C8 C9 122.67(11) . . ?
C6 C7 C8 117.32(12) . . ?
C7 C6 C5 121.92(12) . . ?
C15 C14 C13 120.29(12) . . ?
C00M C00M Cl02 76.8(3) 2_656 . ?
C00M C00M Cl03 72.59(9) 2_656 . ?
Cl02 C00M Cl03 113.62(15) . . ?
C00M C00M Cl02 68.9(3) 2_656 2_656 ?
Cl02 C00M Cl02 111.23(16) . 2_656 ?
Cl03 C00M Cl02 109.99(15) . 2_656 ?
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
Si1 C3 1.8480(13) . ?
Si1 C16 1.8669(13) . ?
Si1 C17 1.8731(14) . ?
Si1 C12 1.8804(12) 7_566 ?
Cl02 C00M 1.720(3) . ?
Cl02 C00M 1.795(3) 2_656 ?
Cl03 C00M 1.739(3) 2_656 ?
Cl03 C00M 1.739(3) . ?
N1 C2 1.3728(17) . ?
N1 C8 1.3784(16) . ?
N1 C1 1.4524(17) . ?
C10 C15 1.3966(17) . ?
C10 C11 1.3976(16) . ?
C10 C5 1.4876(16) . ?
C11 C12 1.4033(16) . ?
C12 C13 1.3997(17) . ?
C12 Si1 1.8805(12) 7_566 ?
C5 C4 1.3902(16) . ?
C5 C6 1.4132(17) . ?
C9 C4 1.4080(16) . ?
C9 C8 1.4127(17) . ?
C9 C3 1.4480(16) . ?
C3 C2 1.3798(17) . ?
C13 C14 1.3915(18) . ?
C15 C14 1.3908(18) . ?
C8 C7 1.3938(18) . ?
C7 C6 1.3826(18) . ?
C00M C00M 1.041(6) 2_656 ?
C00M Cl02 1.794(3) 2_656 ?
