#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/21/2012198.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012198
loop_
_publ_author_name
'Raubenheimer, Helgard G.'
'Stenzel, Oleg'
'Esterhuysen, Matthias W.'
_publ_section_title
;
 Bis(2,4,7-trimethylindenyl)cobalt(II) and
 rac-2,2',4,4',7,7'-hexamethyl-1,1'-biindene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1056
_journal_page_last               1059
_journal_paper_doi               10.1107/S010827010100974X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C24 H26'
_chemical_formula_sum            'C24 H26'
_chemical_formula_weight         314.47
_chemical_melting_point          445.15
_chemical_name_systematic
;
rac-1,1'-Bis(2,4,7-trimethylindene)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.942(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1229(4)
_cell_length_b                   9.6880(4)
_cell_length_c                   15.7045(6)
_cell_measurement_reflns_used    8928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.49
_cell_volume                     1797.59(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999) '
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEP-III for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .983
_diffrn_measured_fraction_theta_max .983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ and ω scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0398
_diffrn_reflns_av_sigmaI/netI    .0808
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8928
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    .065
_exptl_absorpt_correction_T_max  .9890
_exptl_absorpt_correction_T_min  .9751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .17
_refine_diff_density_max         .192
_refine_diff_density_min         -.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .953
_refine_ls_R_factor_all          .1100
_refine_ls_R_factor_gt           .0476
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0538P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1147
_reflns_number_gt                2298
_reflns_number_total             4024
_reflns_threshold_expression     I>\2s(I)
_cod_data_source_file            de1172.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '172\%C' was changed to '445.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '172\%C' was changed to '445.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012198
_cod_database_fobs_code          2012198
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1' .32627(13) .41750(16) .04239(10) .0279(4) Uani d . 1 . . C
C2' .37242(14) .27708(16) .07574(10) .0318(4) Uani d . 1 . . C
C3' .47144(14) .29238(18) .13340(11) .0321(4) Uani d . 1 . . C
C4' .50410(13) .43735(17) .14293(10) .0283(4) Uani d . 1 . . C
C5' .59865(13) .50017(18) .19482(10) .0310(4) Uani d . 1 . . C
C6' .60693(15) .64328(19) .18761(11) .0349(4) Uani d . 1 . . C
C7' .52654(14) .71824(19) .12854(11) .0337(4) Uani d . 1 . . C
C8' .43161(13) .65562(17) .07589(10) .0278(4) Uani d . 1 . . C
C9' .42029(12) .51389(17) .08623(9) .0263(4) Uani d . 1 . . C
C1 .20819(12) .45156(18) .06305(10) .0285(4) Uani d . 1 . . C
C2 .20290(13) .42382(16) .15800(10) .0301(4) Uani d . 1 . . C
C3 .12171(13) .33183(18) .16064(11) .0322(4) Uani d . 1 . . C
C4 .06320(12) .28934(16) .07224(10) .0287(4) Uani d . 1 . . C
C5 -.02501(13) .19661(17) .04455(10) .0317(4) Uani d . 1 . . C
C6 -.06325(14) .18135(19) -.04575(11) .0365(4) Uani d . 1 . . C
C7 -.01900(14) .25960(18) -.10465(12) .0354(4) Uani d . 1 . . C
C8 .06907(13) .35400(17) -.07652(10) .0309(4) Uani d . 1 . . C
C9 .11181(12) .36429(16) .01299(10) .0285(4) Uani d . 1 . . C
C21' .31596(15) .14399(18) .04438(12) .0446(5) Uani d . 1 . . C
H2A' .3655 .0670 .0687 .067 Uiso calc R 1 . . H
H2B' .3007 .1408 -.0196 .067 Uiso calc R 1 . . H
H2C' .2445 .1367 .0634 .067 Uiso calc R 1 . . H
C51' .68845(14) .4180(2) .25575(11) .0444(5) Uani d . 1 . . C
H5A' .7436 .4811 .2909 .067 Uiso calc R 1 . . H
H5B' .7269 .3575 .2216 .067 Uiso calc R 1 . . H
H5C' .6533 .3620 .2944 .067 Uiso calc R 1 . . H
C81' .34786(14) .73807(17) .01021(11) .0371(4) Uani d . 1 . . C
H8A' .3209 .6825 -.0425 .056 Uiso calc R 1 . . H
H8B' .3845 .8219 -.0049 .056 Uiso calc R 1 . . H
H8C' .2836 .7636 .0353 .056 Uiso calc R 1 . . H
C21 .27482(14) .49640(19) .23449(10) .0386(4) Uani d . 1 . . C
H2A .2512 .4694 .2879 .058 Uiso calc R 1 . . H
H2B .2661 .5964 .2262 .058 Uiso calc R 1 . . H
H2C .3543 .4710 .2395 .058 Uiso calc R 1 . . H
C51 -.07702(14) .11717(18) .10792(11) .0426(5) Uani d . 1 . . C
H5A -.0183 .0631 .1469 .064 Uiso calc R 1 . . H
H5B -.1353 .0549 .0756 .064 Uiso calc R 1 . . H
H5C -.1113 .1817 .1425 .064 Uiso calc R 1 . . H
C81 .11204(14) .44128(18) -.14145(10) .0395(5) Uani d . 1 . . C
H8A .1342 .5322 -.1160 .059 Uiso calc R 1 . . H
H8B .0522 .4521 -.1945 .059 Uiso calc R 1 . . H
H8C .1777 .3963 -.1562 .059 Uiso calc R 1 . . H
H1' .3159(11) .4216(14) -.0213(9) .022(4) Uiso d . 1 . . H
H3' .5160(13) .2192(16) .1627(10) .036(5) Uiso d . 1 . . H
H6' .6729(14) .6948(17) .2269(10) .046(5) Uiso d . 1 . . H
H7' .5360(12) .8199(17) .1219(9) .030(4) Uiso d . 1 . . H
H1 .1941(12) .5510(16) .0498(9) .029(4) Uiso d . 1 . . H
H3 .1029(12) .2972(15) .2164(10) .036(4) Uiso d . 1 . . H
H6 -.1254(14) .1129(16) -.0662(10) .044(5) Uiso d . 1 . . H
H7 -.0531(13) .2474(15) -.1687(11) .040(5) Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .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_publ_flag
C9' C1' C2' 102.35(13) yes
C9' C1' C1 113.84(12) yes
C2' C1' C1 113.52(12) yes
C9' C1' H1' 110.5(8) ?
C2' C1' H1' 109.9(8) ?
C1 C1' H1' 106.7(8) ?
C3' C2' C21' 126.47(16) ?
C3' C2' C1' 109.81(15) yes
C21' C2' C1' 123.66(15) ?
C2' C3' C4' 110.95(16) yes
C2' C3' H3' 125.0(10) ?
C4' C3' H3' 124.1(10) ?
C5' C4' C9' 121.72(15) ?
C5' C4' C3' 130.67(15) ?
C9' C4' C3' 107.61(14) yes
C4' C5' C6' 116.88(16) ?
C4' C5' C51' 121.69(15) ?
C6' C5' C51' 121.43(16) ?
C7' C6' C5' 121.36(17) ?
C7' C6' H6' 118.9(9) ?
C5' C6' H6' 119.7(9) ?
C6' C7' C8' 121.99(17) ?
C6' C7' H7' 120.3(9) ?
C8' C7' H7' 117.7(9) ?
C9' C8' C7' 116.67(15) ?
C9' C8' C81' 122.29(15) ?
C7' C8' C81' 121.02(15) ?
C8' C9' C4' 121.23(14) ?
C8' C9' C1' 129.69(14) ?
C4' C9' C1' 109.08(14) yes
C9 C1 C2 102.25(12) yes
C9 C1 C1' 114.12(12) yes
C2 C1 C1' 113.77(13) yes
C9 C1 H1 110.9(9) ?
C2 C1 H1 109.4(8) ?
C1' C1 H1 106.4(8) ?
C3 C2 C21 126.23(15) ?
C3 C2 C1 109.85(14) yes
C21 C2 C1 123.84(14) ?
C2 C3 C4 111.15(15) yes
C2 C3 H3 124.1(9) ?
C4 C3 H3 124.8(9) ?
C5 C4 C9 122.19(14) ?
C5 C4 C3 130.66(14) ?
C9 C4 C3 107.14(14) yes
C4 C5 C6 116.30(15) ?
C4 C5 C51 122.07(14) ?
C6 C5 C51 121.63(15) ?
C7 C6 C5 121.77(17) ?
C7 C6 H6 121.4(9) ?
C5 C6 H6 116.8(9) ?
C6 C7 C8 121.73(16) ?
C6 C7 H7 117.9(9) ?
C8 C7 H7 120.4(9) ?
C9 C8 C7 116.85(15) ?
C9 C8 C81 122.57(15) ?
C7 C8 C81 120.57(15) ?
C8 C9 C4 120.99(15) ?
C8 C9 C1 129.51(14) ?
C4 C9 C1 109.48(13) yes
C2' C21' H2A' 109.5 ?
C2' C21' H2B' 109.5 ?
H2A' C21' H2B' 109.5 ?
C2' C21' H2C' 109.5 ?
H2A' C21' H2C' 109.5 ?
H2B' C21' H2C' 109.5 ?
C5' C51' H5A' 109.5 ?
C5' C51' H5B' 109.5 ?
H5A' C51' H5B' 109.5 ?
C5' C51' H5C' 109.5 ?
H5A' C51' H5C' 109.5 ?
H5B' C51' H5C' 109.5 ?
C8' C81' H8A' 109.5 ?
C8' C81' H8B' 109.5 ?
H8A' C81' H8B' 109.5 ?
C8' C81' H8C' 109.5 ?
H8A' C81' H8C' 109.5 ?
H8B' C81' H8C' 109.5 ?
C2 C21 H2A 109.5 ?
C2 C21 H2B 109.5 ?
H2A C21 H2B 109.5 ?
C2 C21 H2C 109.5 ?
H2A C21 H2C 109.5 ?
H2B C21 H2C 109.5 ?
C5 C51 H5A 109.5 ?
C5 C51 H5B 109.5 ?
H5A C51 H5B 109.5 ?
C5 C51 H5C 109.5 ?
H5A C51 H5C 109.5 ?
H5B C51 H5C 109.5 ?
C8 C81 H8A 109.5 ?
C8 C81 H8B 109.5 ?
H8A C81 H8B 109.5 ?
C8 C81 H8C 109.5 ?
H8A C81 H8C 109.5 ?
H8B C81 H8C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1' C9' . 1.515(2) yes
C1' C2' . 1.519(2) yes
C1' C1 . 1.572(2) yes
C1' H1' . .980(13) ?
C2' C3' . 1.340(2) yes
C2' C21' . 1.491(2) yes
C3' C4' . 1.458(2) yes
C3' H3' . .946(16) ?
C4' C5' . 1.389(2) ?
C4' C9' . 1.404(2) yes
C5' C6' . 1.396(2) ?
C5' C51' . 1.506(2) ?
C6' C7' . 1.390(2) ?
C6' H6' . 1.024(17) ?
C7' C8' . 1.396(2) ?
C7' H7' . 1.000(16) ?
C8' C9' . 1.393(2) ?
C8' C81' . 1.505(2) ?
C1 C9 . 1.512(2) yes
C1 C2 . 1.531(2) yes
C1 H1 . .993(15) ?
C2 C3 . 1.335(2) yes
C2 C21 . 1.493(2) yes
C3 C4 . 1.469(2) yes
C3 H3 . 1.010(15) ?
C4 C5 . 1.390(2) ?
C4 C9 . 1.409(2) yes
C5 C6 . 1.398(2) ?
C5 C51 . 1.504(2) ?
C6 C7 . 1.393(2) ?
C6 H6 . 1.001(17) ?
C7 C8 . 1.400(2) ?
C7 H7 . 1.006(16) ?
C8 C9 . 1.389(2) ?
C8 C81 . 1.505(2) ?
C21' H2A' . .9800 ?
C21' H2B' . .9800 ?
C21' H2C' . .9800 ?
C51' H5A' . .9800 ?
C51' H5B' . .9800 ?
C51' H5C' . .9800 ?
C81' H8A' . .9800 ?
C81' H8B' . .9800 ?
C81' H8C' . .9800 ?
C21 H2A . .9800 ?
C21 H2B . .9800 ?
C21 H2C . .9800 ?
C51 H5A . .9800 ?
C51 H5B . .9800 ?
C51 H5C . .9800 ?
C81 H8A . .9800 ?
C81 H8B . .9800 ?
C81 H8C . .9800 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21135157
