#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:36:34 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179022 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/20/4122001.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_4122001
loop_
_publ_author_name
'Rose, Bradley D.'
'Sumner, Natalie J.'
'Filatov, Alexander S.'
'Peters, Steven J.'
'Zakharov, Lev N.'
'Petrukhina, Marina A.'
'Haley, Michael M.'
_publ_section_title
;
 Experimental and Computational Studies of the Neutral and Reduced States
 of Indeno[1,2-b]fluorene.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9181
_journal_page_last               9189
_journal_paper_doi               10.1021/ja503870z
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C42 H52 Si2'
_chemical_formula_weight         613.02
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 119.083(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.393(3)
_cell_length_b                   16.693(4)
_cell_length_c                   11.163(2)
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.38
_cell_volume                     1855.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex 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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17344
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_correction_T_min  0.9759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0824
_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)+(0.0478P)²+6.3191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2037
_reflns_number_gt                2687
_reflns_number_total             3245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja503870z_si_002.cif
_cod_data_source_block           mh61
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122001--4122002.cif.
;
_cod_original_cell_volume        1855.4(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4122001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Si1 Si 0.11511(11) 0.55721(7) 0.32150(11) 0.0269(3) Uani 1 1 d .
C1 C 0.4321(4) 0.5631(2) 0.9017(4) 0.0294(9) Uani 1 1 d .
H1A H 0.3875 0.6040 0.8359 0.035 Uiso 1 1 calc R
C2 C 0.4230(4) 0.4814(2) 0.8614(4) 0.0282(9) Uani 1 1 d .
C3 C 0.3561(4) 0.4463(3) 0.7333(4) 0.0306(9) Uani 1 1 d .
C4 C 0.3820(4) 0.3594(2) 0.7482(4) 0.0305(9) Uani 1 1 d .
C5 C 0.3409(5) 0.2994(3) 0.6513(4) 0.0378(10) Uani 1 1 d .
H5A H 0.2843 0.3108 0.5569 0.045 Uiso 1 1 calc R
C6 C 0.3842(5) 0.2220(3) 0.6953(5) 0.0436(11) Uani 1 1 d .
H6A H 0.3568 0.1799 0.6300 0.052 Uiso 1 1 calc R
C7 C 0.4662(5) 0.2051(3) 0.8317(5) 0.0456(12) Uani 1 1 d .
H7A H 0.4955 0.1517 0.8592 0.055 Uiso 1 1 calc R
C8 C 0.5066(5) 0.2652(3) 0.9299(5) 0.0379(10) Uani 1 1 d .
H8A H 0.5616 0.2531 1.0243 0.045 Uiso 1 1 calc R
C9 C 0.4658(4) 0.3425(2) 0.8884(4) 0.0298(9) Uani 1 1 d .
C10 C 0.4938(4) 0.4195(2) 0.9633(4) 0.0287(9) Uani 1 1 d .
C11 C 0.2759(4) 0.4849(2) 0.6068(4) 0.0312(9) Uani 1 1 d .
C12 C 0.2078(4) 0.5136(3) 0.4946(4) 0.0336(10) Uani 1 1 d .
C13 C 0.0371(5) 0.4717(3) 0.2000(5) 0.0415(11) Uani 1 1 d .
H13A H -0.0149 0.4947 0.1057 0.050 Uiso 1 1 calc R
C14 C -0.0614(6) 0.4274(4) 0.2305(6) 0.0660(17) Uani 1 1 d .
H14A H -0.1012 0.3828 0.1660 0.099 Uiso 1 1 calc R
H14B H -0.1324 0.4642 0.2210 0.099 Uiso 1 1 calc R
H14C H -0.0142 0.4065 0.3244 0.099 Uiso 1 1 calc R
C15 C 0.1396(6) 0.4138(3) 0.1988(6) 0.0616(15) Uani 1 1 d .
H15A H 0.0928 0.3705 0.1334 0.092 Uiso 1 1 calc R
H15B H 0.1940 0.3912 0.2906 0.092 Uiso 1 1 calc R
H15C H 0.1980 0.4424 0.1714 0.092 Uiso 1 1 calc R
C16 C -0.0156(5) 0.6266(3) 0.3195(5) 0.0392(11) Uani 1 1 d .
H16A H -0.0741 0.5932 0.3435 0.047 Uiso 1 1 calc R
C17 C -0.1080(6) 0.6628(4) 0.1787(6) 0.0634(16) Uani 1 1 d .
H17A H -0.1734 0.6982 0.1848 0.095 Uiso 1 1 calc R
H17B H -0.1554 0.6198 0.1130 0.095 Uiso 1 1 calc R
H17C H -0.0544 0.6936 0.1478 0.095 Uiso 1 1 calc R
C18 C 0.0434(6) 0.6912(3) 0.4272(6) 0.0592(15) Uani 1 1 d .
H18A H -0.0288 0.7256 0.4217 0.089 Uiso 1 1 calc R
H18B H 0.1067 0.7235 0.4118 0.089 Uiso 1 1 calc R
H18C H 0.0906 0.6665 0.5182 0.089 Uiso 1 1 calc R
C19 C 0.2488(5) 0.6137(3) 0.2997(5) 0.0489(12) Uani 1 1 d .
H19A H 0.2672 0.6638 0.3551 0.059 Uiso 1 1 calc R
C20 C 0.2037(7) 0.6403(6) 0.1564(8) 0.109(3) Uani 1 1 d .
H20A H 0.2771 0.6688 0.1527 0.164 Uiso 1 1 calc R
H20B H 0.1262 0.6761 0.1262 0.164 Uiso 1 1 calc R
H20C H 0.1782 0.5934 0.0960 0.164 Uiso 1 1 calc R
C21 C 0.3813(5) 0.5702(4) 0.3566(6) 0.0630(15) Uani 1 1 d .
H21A H 0.4449 0.6027 0.3419 0.094 Uiso 1 1 calc R
H21B H 0.3679 0.5186 0.3099 0.094 Uiso 1 1 calc R
H21C H 0.4173 0.5612 0.4551 0.094 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'
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
C12 Si1 C13 106.7(2) .
C12 Si1 C16 107.7(2) .
C13 Si1 C16 111.6(2) .
C12 Si1 C19 104.1(2) .
C13 Si1 C19 114.4(2) .
C16 Si1 C19 111.8(2) .
C10 C1 C2 117.9(4) 3_667
C10 C1 H1A 121.0 3_667
C2 C1 H1A 121.0 .
C3 C2 C1 130.7(4) .
C3 C2 C10 109.0(4) .
C1 C2 C10 120.3(3) .
C2 C3 C11 127.2(4) .
C2 C3 C4 108.7(3) .
C11 C3 C4 124.0(4) .
C5 C4 C9 120.9(4) .
C5 C4 C3 130.9(4) .
C9 C4 C3 108.2(3) .
C4 C5 C6 118.3(4) .
C4 C5 H5A 120.9 .
C6 C5 H5A 120.9 .
C7 C6 C5 121.2(4) .
C7 C6 H6A 119.4 .
C5 C6 H6A 119.4 .
C6 C7 C8 120.8(4) .
C6 C7 H7A 119.6 .
C8 C7 H7A 119.6 .
C9 C8 C7 119.0(4) .
C9 C8 H8A 120.5 .
C7 C8 H8A 120.5 .
C8 C9 C4 119.9(4) .
C8 C9 C10 132.9(4) .
C4 C9 C10 107.2(3) .
C1 C10 C2 121.7(4) 3_667
C1 C10 C9 131.5(4) 3_667
C2 C10 C9 106.8(3) .
C12 C11 C3 175.8(5) .
C11 C12 Si1 175.6(4) .
C14 C13 C15 110.4(4) .
C14 C13 Si1 110.6(3) .
C15 C13 Si1 113.3(3) .
C14 C13 H13A 107.4 .
C15 C13 H13A 107.4 .
Si1 C13 H13A 107.4 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C18 C16 C17 110.8(4) .
C18 C16 Si1 112.8(3) .
C17 C16 Si1 113.7(3) .
C18 C16 H16A 106.3 .
C17 C16 H16A 106.3 .
Si1 C16 H16A 106.3 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C20 C19 C21 110.3(5) .
C20 C19 Si1 113.9(4) .
C21 C19 Si1 114.0(4) .
C20 C19 H19A 106.0 .
C21 C19 H19A 106.0 .
Si1 C19 H19A 106.0 .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C12 1.843(4) .
Si1 C13 1.870(5) .
Si1 C16 1.878(5) .
Si1 C19 1.905(5) .
C1 C10 1.354(6) 3_667
C1 C2 1.424(6) .
C1 H1A 0.9500 .
C2 C3 1.382(6) .
C2 C10 1.456(5) .
C3 C11 1.411(6) .
C3 C4 1.472(6) .
C4 C5 1.379(6) .
C4 C9 1.410(6) .
C5 C6 1.384(6) .
C5 H5A 0.9500 .
C6 C7 1.374(7) .
C6 H6A 0.9500 .
C7 C8 1.389(6) .
C7 H7A 0.9500 .
C8 C9 1.373(6) .
C8 H8A 0.9500 .
C9 C10 1.481(6) .
C10 C1 1.354(6) 3_667
C11 C12 1.206(6) .
C13 C14 1.515(7) .
C13 C15 1.520(7) .
C13 H13A 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C18 1.508(7) .
C16 C17 1.528(6) .
C16 H16A 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.490(8) .
C19 C21 1.510(7) .
C19 H19A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
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 C1 C2 C3 -179.9(4) 3_667 .
C10 C1 C2 C10 -1.0(6) 3_667 .
C1 C2 C3 C11 -0.9(7) . .
C10 C2 C3 C11 -179.8(4) . .
C1 C2 C3 C4 178.7(4) . .
C10 C2 C3 C4 -0.2(5) . .
C2 C3 C4 C5 -178.3(4) . .
C11 C3 C4 C5 1.3(7) . .
C2 C3 C4 C9 0.3(5) . .
C11 C3 C4 C9 179.9(4) . .
C9 C4 C5 C6 -0.1(6) . .
C3 C4 C5 C6 178.3(4) . .
C4 C5 C6 C7 0.0(7) . .
C5 C6 C7 C8 0.8(8) . .
C6 C7 C8 C9 -1.4(7) . .
C7 C8 C9 C4 1.2(7) . .
C7 C8 C9 C10 -177.4(4) . .
C5 C4 C9 C8 -0.4(6) . .
C3 C4 C9 C8 -179.2(4) . .
C5 C4 C9 C10 178.5(4) . .
C3 C4 C9 C10 -0.2(5) . .
C3 C2 C10 C1 -179.8(4) . 3_667
C1 C2 C10 C1 1.1(7) . 3_667
C3 C2 C10 C9 0.1(5) . .
C1 C2 C10 C9 -179.0(4) . .
C8 C9 C10 C1 -1.2(8) . 3_667
C4 C9 C10 C1 -180.0(4) . 3_667
C8 C9 C10 C2 178.9(5) . .
C4 C9 C10 C2 0.1(4) . .
C2 C3 C11 C12 166(6) . .
C4 C3 C11 C12 -13(7) . .
C3 C11 C12 Si1 -69(9) . .
C13 Si1 C12 C11 93(5) . .
C16 Si1 C12 C11 -147(5) . .
C19 Si1 C12 C11 -29(5) . .
C12 Si1 C13 C14 62.1(4) . .
C16 Si1 C13 C14 -55.3(4) . .
C19 Si1 C13 C14 176.6(4) . .
C12 Si1 C13 C15 -62.5(4) . .
C16 Si1 C13 C15 -179.8(4) . .
C19 Si1 C13 C15 52.0(4) . .
C12 Si1 C16 C18 57.0(4) . .
C13 Si1 C16 C18 173.8(3) . .
C19 Si1 C16 C18 -56.7(4) . .
C12 Si1 C16 C17 -175.7(4) . .
C13 Si1 C16 C17 -59.0(4) . .
C19 Si1 C16 C17 70.6(4) . .
C12 Si1 C19 C20 168.0(5) . .
C13 Si1 C19 C20 52.0(6) . .
C16 Si1 C19 C20 -76.1(6) . .
C12 Si1 C19 C21 40.2(5) . .
C13 Si1 C19 C21 -75.8(5) . .
C16 Si1 C19 C21 156.1(4) . .
