#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/11/4301182.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_4301182
loop_
_publ_author_name
'Daniel Fortin'
'Sébastien Clément'
'Karl Gagnon'
'Jean-François Bérubé'
'Michael P. Stewart'
'William E. Geiger'
'Pierre D. Harvey'
_publ_section_title
;
Conjugated Organometallic Polymer Containing a Redox-Active Center
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              446
_journal_page_last               454
_journal_paper_doi               10.1021/ic800857v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C32 H38 N2 Si2'
_chemical_formula_weight         506.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-05-08T11:51:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.90(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.042(17)
_cell_length_b                   10.002(3)
_cell_length_c                   17.485(14)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      60
_cell_volume                     6339(6)
_computing_cell_refinement       DIFRAC
_computing_data_collection       DIFRAC
_computing_data_reduction        NRCVAX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54176
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5894
_diffrn_reflns_theta_full        69.93
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.8012
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi Scan'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00137(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   0.947
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.073
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1168P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                2969
_reflns_number_total             5894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800857v_si_001_3.cif
_cod_data_source_block           ptetrame2
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301182
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
C1 C 0.08912(12) 0.1100(5) 0.2005(3) 0.1061(17) Uani 1 1 d . . .
H1A H 0.0762 0.0475 0.1611 0.159 Uiso 1 1 calc R . .
H1B H 0.0732 0.1868 0.2043 0.159 Uiso 1 1 calc R . .
H1C H 0.0954 0.0648 0.2513 0.159 Uiso 1 1 calc R . .
C2 C 0.12144(14) 0.2394(4) 0.0729(3) 0.0980(15) Uani 1 1 d . . .
H2A H 0.1446 0.26 0.0567 0.147 Uiso 1 1 calc R . .
H2B H 0.107 0.3214 0.0726 0.147 Uiso 1 1 calc R . .
H2C H 0.1073 0.1746 0.0364 0.147 Uiso 1 1 calc R . .
C3 C 0.15723(14) 0.2913(4) 0.2410(3) 0.1063(18) Uani 1 1 d . . .
H3A H 0.1637 0.2519 0.2933 0.159 Uiso 1 1 calc R . .
H3B H 0.1418 0.3705 0.2424 0.159 Uiso 1 1 calc R . .
H3C H 0.1798 0.3172 0.2237 0.159 Uiso 1 1 calc R . .
C4 C 0.16043(10) 0.0200(4) 0.1707(2) 0.0683(10) Uani 1 1 d . . .
C5 C 0.17669(9) -0.0839(4) 0.1664(2) 0.0626(9) Uani 1 1 d . . .
C6 C 0.19387(9) -0.2119(3) 0.1575(2) 0.0574(9) Uani 1 1 d . . .
C7 C 0.22987(10) -0.2404(4) 0.1957(2) 0.0639(10) Uani 1 1 d . . .
H7 H 0.2436 -0.1765 0.23 0.077 Uiso 1 1 calc R . .
C8 C 0.24556(10) -0.3621(4) 0.1835(2) 0.0608(9) Uani 1 1 d . . .
H8 H 0.2703 -0.3806 0.2087 0.073 Uiso 1 1 calc R . .
C9 C 0.22538(9) -0.4576(3) 0.1347(2) 0.0567(9) Uani 1 1 d . . .
C10 C 0.18889(9) -0.4313(4) 0.1004(2) 0.0612(9) Uani 1 1 d . . .
H10 H 0.1745 -0.4983 0.0697 0.073 Uiso 1 1 calc R . .
C11 C 0.17321(9) -0.3086(4) 0.1103(2) 0.0604(9) Uani 1 1 d . . .
H11 H 0.1485 -0.2903 0.0849 0.072 Uiso 1 1 calc R . .
C12 C 0.27101(10) -0.6037(4) 0.1048(2) 0.0598(9) Uani 1 1 d . . .
C13 C 0.29453(10) -0.5020(3) 0.0761(2) 0.0598(9) Uani 1 1 d . . .
C14 C 0.33073(10) -0.5269(3) 0.0833(2) 0.0609(9) Uani 1 1 d . . .
C15 C 0.34647(11) -0.6548(4) 0.1180(2) 0.0652(10) Uani 1 1 d . . .
C16 C 0.32072(11) -0.7692(4) 0.1150(2) 0.0651(10) Uani 1 1 d . . .
C17 C 0.28432(11) -0.7437(4) 0.1079(2) 0.0638(10) Uani 1 1 d . . .
C18 C 0.27730(10) -0.3775(3) 0.0350(2) 0.0640(10) Uani 1 1 d . . .
H18A H 0.2828 -0.3007 0.0702 0.096 Uiso 1 1 calc R . .
H18B H 0.2505 -0.3894 0.0198 0.096 Uiso 1 1 calc R . .
H18C H 0.2874 -0.3617 -0.0118 0.096 Uiso 1 1 calc R . .
C19 C 0.35717(10) -0.4293(4) 0.0590(2) 0.0740(11) Uani 1 1 d . . .
H19A H 0.3573 -0.4417 0.0035 0.111 Uiso 1 1 calc R . .
H19B H 0.382 -0.4448 0.09 0.111 Uiso 1 1 calc R . .
H19C H 0.3494 -0.3378 0.0678 0.111 Uiso 1 1 calc R . .
C20 C 0.33498(12) -0.9111(4) 0.1129(3) 0.0800(12) Uani 1 1 d . . .
H20A H 0.3379 -0.9514 0.1649 0.12 Uiso 1 1 calc R . .
H20B H 0.3589 -0.9098 0.097 0.12 Uiso 1 1 calc R . .
H20C H 0.3174 -0.9639 0.0752 0.12 Uiso 1 1 calc R . .
C21 C 0.25613(11) -0.8510(4) 0.1078(2) 0.0743(11) Uani 1 1 d . . .
H21A H 0.2471 -0.8828 0.0543 0.111 Uiso 1 1 calc R . .
H21B H 0.2355 -0.8149 0.1285 0.111 Uiso 1 1 calc R . .
H21C H 0.2673 -0.9255 0.1407 0.111 Uiso 1 1 calc R . .
C22 C 0.40047(10) -0.7578(4) 0.1910(2) 0.0681(10) Uani 1 1 d . . .
C23 C 0.43060(11) -0.8174(5) 0.1694(3) 0.0850(13) Uani 1 1 d . . .
H23 H 0.4373 -0.7915 0.122 0.102 Uiso 1 1 calc R . .
C24 C 0.45093(11) -0.9134(5) 0.2155(3) 0.0816(13) Uani 1 1 d . . .
H24 H 0.4711 -0.9546 0.1989 0.098 Uiso 1 1 calc R . .
C25 C 0.44215(10) -0.9511(4) 0.2864(2) 0.0660(10) Uani 1 1 d . . .
C26 C 0.41249(10) -0.8888(4) 0.3090(3) 0.0725(11) Uani 1 1 d . . .
H26 H 0.4064 -0.9113 0.3576 0.087 Uiso 1 1 calc R . .
C27 C 0.39185(11) -0.7943(4) 0.2614(2) 0.0727(11) Uani 1 1 d . . .
H27 H 0.3714 -0.7538 0.2772 0.087 Uiso 1 1 calc R . .
C28 C 0.46515(11) -1.0457(4) 0.3358(3) 0.0719(11) Uani 1 1 d . . .
C29 C 0.48583(10) -1.1231(4) 0.3766(3) 0.0717(11) Uani 1 1 d . . .
C30 C 0.50237(15) -1.2833(5) 0.5229(3) 0.1137(19) Uani 1 1 d . . .
H30A H 0.4995 -1.2027 0.5529 0.171 Uiso 1 1 calc R . .
H30B H 0.5201 -1.3436 0.5551 0.171 Uiso 1 1 calc R . .
H30C H 0.4785 -1.3286 0.5077 0.171 Uiso 1 1 calc R . .
C31 C 0.52456(13) -1.3836(5) 0.3736(3) 0.1032(17) Uani 1 1 d . . .
H31A H 0.5007 -1.4282 0.3573 0.155 Uiso 1 1 calc R . .
H31B H 0.5423 -1.446 0.404 0.155 Uiso 1 1 calc R . .
H31C H 0.5335 -1.3545 0.3273 0.155 Uiso 1 1 calc R . .
C32 C 0.56393(12) -1.1469(5) 0.4623(3) 0.1100(18) Uani 1 1 d . . .
H32A H 0.573 -1.1238 0.4151 0.165 Uiso 1 1 calc R . .
H32B H 0.582 -1.2046 0.4959 0.165 Uiso 1 1 calc R . .
H32C H 0.5605 -1.0651 0.4908 0.165 Uiso 1 1 calc R . .
N1 N 0.23958(8) -0.5850(3) 0.12322(18) 0.0625(8) Uani 1 1 d . . .
N2 N 0.38171(8) -0.6548(3) 0.14490(19) 0.0701(9) Uani 1 1 d . . .
Si1 Si 0.13157(3) 0.16784(11) 0.17220(7) 0.0727(4) Uani 1 1 d . . .
Si2 Si 0.51929(3) -1.23650(13) 0.43451(8) 0.0821(4) Uani 1 1 d . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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
_geom_angle_publ_flag
C5 C4 Si1 174.1(4) . . ?
C4 C5 C6 176.0(4) . . ?
C7 C6 C11 119.7(3) . . ?
C7 C6 C5 121.8(3) . . ?
C11 C6 C5 118.4(3) . . ?
C8 C7 C6 119.9(4) . . ?
C7 C8 C9 120.6(3) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 N1 118.0(3) . . ?
C8 C9 N1 122.6(3) . . ?
C11 C10 C9 120.7(3) . . ?
C10 C11 C6 119.8(3) . . ?
N1 C12 C17 116.1(3) . . ?
N1 C12 C13 127.4(3) . . ?
C17 C12 C13 116.4(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 C18 120.9(3) . . ?
C12 C13 C18 120.2(3) . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 C19 123.2(3) . . ?
C15 C14 C19 116.8(3) . . ?
N2 C15 C14 115.6(4) . . ?
N2 C15 C16 127.3(3) . . ?
C14 C15 C16 117.1(3) . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 C20 121.3(4) . . ?
C15 C16 C20 119.8(3) . . ?
C16 C17 C12 120.0(3) . . ?
C16 C17 C21 123.2(3) . . ?
C12 C17 C21 116.8(3) . . ?
C27 C22 C23 118.4(4) . . ?
C27 C22 N2 121.9(4) . . ?
C23 C22 N2 119.5(4) . . ?
C24 C23 C22 121.1(4) . . ?
C23 C24 C25 120.6(4) . . ?
C26 C25 C24 118.3(4) . . ?
C26 C25 C28 122.1(4) . . ?
C24 C25 C28 119.6(4) . . ?
C27 C26 C25 120.5(4) . . ?
C26 C27 C22 121.1(4) . . ?
C29 C28 C25 177.3(4) . . ?
C28 C29 Si2 176.2(4) . . ?
C12 N1 C9 123.5(3) . . ?
C15 N2 C22 123.6(3) . . ?
C4 Si1 C1 106.5(2) . . ?
C4 Si1 C2 107.8(2) . . ?
C1 Si1 C2 110.9(2) . . ?
C4 Si1 C3 109.1(2) . . ?
C1 Si1 C3 113.0(3) . . ?
C2 Si1 C3 109.4(2) . . ?
C29 Si2 C30 108.3(2) . . ?
C29 Si2 C31 108.4(2) . . ?
C30 Si2 C31 112.0(3) . . ?
C29 Si2 C32 108.2(2) . . ?
C30 Si2 C32 110.0(3) . . ?
C31 Si2 C32 109.9(2) . . ?
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
C1 Si1 1.837(5) . ?
C2 Si1 1.844(5) . ?
C3 Si1 1.845(5) . ?
C4 C5 1.211(5) . ?
C4 Si1 1.828(4) . ?
C5 C6 1.452(5) . ?
C6 C7 1.392(5) . ?
C6 C11 1.394(5) . ?
C7 C8 1.384(5) . ?
C8 C9 1.392(5) . ?
C9 C10 1.386(5) . ?
C9 N1 1.408(4) . ?
C10 C11 1.384(5) . ?
C12 N1 1.284(4) . ?
C12 C17 1.482(5) . ?
C12 C13 1.492(5) . ?
C13 C14 1.344(5) . ?
C13 C18 1.511(5) . ?
C14 C15 1.482(5) . ?
C14 C19 1.505(5) . ?
C15 N2 1.293(4) . ?
C15 C16 1.484(5) . ?
C16 C17 1.352(5) . ?
C16 C20 1.518(5) . ?
C17 C21 1.497(5) . ?
C22 C27 1.383(6) . ?
C22 C23 1.384(5) . ?
C22 N2 1.401(5) . ?
C23 C24 1.374(5) . ?
C24 C25 1.398(6) . ?
C25 C26 1.389(5) . ?
C25 C28 1.436(5) . ?
C26 C27 1.381(5) . ?
C28 C29 1.213(5) . ?
C29 Si2 1.825(4) . ?
C30 Si2 1.845(5) . ?
C31 Si2 1.850(5) . ?
C32 Si2 1.855(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660708
