#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003737.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_2003737
loop_
_publ_author_name
'Luttikhedde, H. J. G.'
'Leino, R. P.'
'Näsman, J. H.'
'Ahlgrén, M.'
'Pakkanen, T.'
_publ_section_title
;Racemic
 Dichloro{(R,R)-3,3'-(dimethylsilanediyl)bis[(1,2,3,3a,7a-η)-4,5,6,7-tetrahydro-1-indenyl]}zirconium
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1488
_journal_page_last               1490
_journal_paper_doi               10.1107/S0108270195000266
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H26 Cl2 Si Zr'
_chemical_formula_sum            'C20 H26 Cl2 Si Zr'
_chemical_formula_weight         456.64
_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_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 92.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.471(5)
_cell_length_b                   16.433(5)
_cell_length_c                   11.426(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.7
_cell_measurement_theta_min      7.7
_cell_volume                     1963.9(13)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6235
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.88
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3695
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0005F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3695
_reflns_number_total             5765
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            ab1236.cif
_cod_data_source_block           ab1236a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1965.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003737
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr .1779(1) .3673(1) .3188(1) .028(1)
Cl(1) -.0209(1) .3460(1) .4188(1) .049(1)
Cl(2) .2438(1) .2253(1) .3114(1) .048(1)
Si .2912(1) .5467(1) .2348(1) .035(1)
C(1) .2083(5) .6441(3) .2626(5) .054(2)
C(2) .4387(5) .5645(3) .1547(4) .053(2)
C(11) .1852(4) .4691(2) .1595(3) .030(1)
C(12) .2334(4) .3940(2) .1170(3) .035(1)
C(13) .1315(4) .3384(2) .0997(3) .037(1)
C(14) .0201(4) .3765(3) .1333(3) .033(1)
C(15) .0518(4) .4565(2) .1718(3) .031(1)
C(16) -.0488(4) .5180(3) .2025(4) .041(1)
C(17) -.1819(4) .4799(3) .2076(4) .049(2)
C(18) -.2080(5) .4166(3) .1129(4) .051(2)
C(19) -.1158(4) .3455(3) .1236(4) .045(1)
C(21) .3181(4) .4848(2) .3712(3) .032(1)
C(22) .2265(4) .4774(3) .4588(4) .038(1)
C(23) .2540(5) .4068(3) .5272(3) .040(1)
C(24) .3632(4) .3694(3) .4834(3) .038(1)
C(25) .4010(4) .4155(2) .3863(4) .034(1)
C(26) .5208(4) .3964(3) .3227(4) .045(1)
C(27) .5794(6) .3178(4) .3622(7) .085(3)
C(28) .5697(6) .2971(4) .4848(6) .081(3)
C(29) .4377(5) .2987(3) .5324(4) .053(2)
H(1A) .1323 .6337 .3041 .080
H(1B) .1855 .6698 .1891 .080
H(1C) .2640 .6793 .3085 .080
H(2A) .4802 .5135 .1416 .080
H(2B) .4954 .5994 .2002 .080
H(2C) .4169 .5899 .0808 .080
H(12) .3212 .3829 .1022 .080
H(13) .1377 .2840 .0703 .080
H(16A) -.0257 .5410 .2778 .080
H(16B) -.0515 .5602 .1444 .080
H(17A) -.2446 .5223 .1985 .080
H(17B) -.1889 .4544 .2826 .080
H(18A) -.2934 .3965 .1195 .080
H(18B) -.2005 .4417 .0377 .080
H(19A) -.1270 .3114 .0558 .080
H(19B) -.1326 .3147 .1926 .080
H(22) .1570 .5142 .4700 .080
H(23) .2067 .3878 .5918 .080
H(26A) .5815 .4395 .3371 .080
H(26B) .4997 .3929 .2402 .080
H(27A) .6686 .3201 .3466 .080
H(27B) .5393 .2750 .3166 .080
H(28A) .6040 .2434 .4958 .080
H(28B) .6212 .3352 .5300 .080
H(29A) .4449 .3026 .6163 .080
H(29B) .3942 .2492 .5103 .080
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
Cl(1) Zr Cl(2) 97.30(10) yes
C(1) Si C(2) 110.8(2) yes
C(1) Si C(11) 113.2(2) yes
C(1) Si C(21) 112.3(2) yes
Cp(1) Zr Cp(2) 126.4(2) yes
C(11) Si C(21) 94.3(2) yes
C(2) Si C(21) 113.6(2) yes
C(2) Si C(11) 111.7(2) yes
Cl(2) Zr C(11) 127.10(10) no
Cl(2) Zr C(12) 93.40(10) no
Cl(1) Zr C(13) 107.60(10) no
C(11) Zr C(13) 54.60(10) no
Cl(1) Zr C(14) 82.40(10) no
C(11) Zr C(14) 53.80(10) no
C(13) Zr C(14) 31.00(10) no
Cl(2) Zr C(15) 131.80(10) no
C(12) Zr C(15) 54.10(10) no
C(14) Zr C(15) 31.80(10) no
Cl(2) Zr C(21) 126.10(10) no
C(12) Zr C(21) 85.60(10) no
C(14) Zr C(21) 119.40(10) no
Cl(1) Zr C(22) 87.50(10) no
C(11) Zr C(22) 88.20(10) no
C(13) Zr C(22) 142.70(10) no
C(15) Zr C(22) 95.20(10) no
Cl(1) Zr C(23) 80.60(10) no
C(11) Zr C(23) 119.50(10) no
C(13) Zr C(23) 171.50(10) no
C(15) Zr C(23) 126.60(10) no
C(22) Zr C(23) 32.80(10) no
Cl(2) Zr C(24) 80.60(10) no
C(12) Zr C(24) 118.10(10) no
C(14) Zr C(24) 170.80(10) no
C(21) Zr C(24) 53.90(10) no
C(23) Zr C(24) 31.40(10) no
Cl(2) Zr C(25) 93.00(10) no
C(12) Zr C(25) 88.60(10) no
C(14) Zr C(25) 139.20(10) no
C(21) Zr C(25) 33.20(10) no
C(23) Zr C(25) 53.10(10) no
Cl(1) Zr C(11) 119.80(10) no
Cl(1) Zr C(12) 135.40(10) no
C(11) Zr C(12) 33.70(10) no
Cl(2) Zr C(13) 80.20(10) no
C(12) Zr C(13) 32.60(10) no
Cl(2) Zr C(14) 101.30(10) no
C(12) Zr C(14) 52.90(10) no
Cl(1) Zr C(15) 88.00(10) no
C(11) Zr C(15) 32.90(10) no
C(13) Zr C(15) 52.90(10) no
Cl(1) Zr C(21) 120.40(10) no
C(11) Zr C(21) 67.20(10) no
C(13) Zr C(21) 117.50(10) no
C(15) Zr C(21) 89.60(10) no
Cl(2) Zr C(22) 132.70(10) no
C(12) Zr C(22) 115.60(10) no
C(14) Zr C(22) 125.90(10) no
C(21) Zr C(22) 33.50(10) no
Cl(2) Zr C(23) 101.50(10) no
C(12) Zr C(23) 139.00(10) no
C(14) Zr C(23) 153.10(10) no
C(21) Zr C(23) 54.80(10) no
Cl(1) Zr C(24) 106.40(10) no
C(11) Zr C(24) 117.90(10) no
C(13) Zr C(24) 142.70(10) no
C(15) Zr C(24) 143.40(10) no
C(22) Zr C(24) 53.30(10) no
Cl(1) Zr C(25) 133.70(10) no
C(11) Zr C(25) 87.30(10) no
C(13) Zr C(25) 118.70(10) no
C(15) Zr C(25) 117.30(10) no
C(22) Zr C(25) 54.20(10) no
C(24) Zr C(25) 31.60(10) no
Zr C(11) Si 99.3(2) no
Si C(11) C(12) 122.3(3) no
Si C(11) C(15) 128.0(3) no
Zr C(12) C(11) 74.4(2) no
C(11) C(12) C(13) 109.3(4) no
Zr C(13) C(14) 76.8(2) no
Zr C(14) C(13) 72.1(2) no
C(13) C(14) C(15) 108.3(4) no
C(13) C(14) C(19) 128.8(4) no
Zr C(15) C(11) 70.7(2) no
C(11) C(15) C(14) 108.7(3) no
C(11) C(15) C(16) 128.4(3) no
C(15) C(16) C(17) 112.3(4) no
C(17) C(18) C(19) 112.2(4) no
Zr C(21) Si 99.1(2) no
Si C(21) C(22) 123.5(3) no
Si C(21) C(25) 126.7(3) no
Zr C(22) C(21) 74.4(2) no
C(21) C(22) C(23) 109.4(4) no
Zr C(23) C(24) 77.4(2) no
Zr C(24) C(23) 71.2(2) no
C(23) C(24) C(25) 107.8(4) no
C(23) C(24) C(29) 128.7(4) no
Zr C(25) C(21) 70.8(2) no
C(21) C(25) C(24) 109.2(4) no
C(21) C(25) C(26) 128.1(4) no
C(25) C(26) C(27) 112.0(4) no
C(27) C(28) C(29) 116.8(5) no
Zr C(11) C(12) 71.9(2) no
Zr C(11) C(15) 76.4(2) no
C(12) C(11) C(15) 105.7(3) no
Zr C(12) C(13) 78.7(2) no
Zr C(13) C(12) 68.7(2) no
C(12) C(13) C(14) 107.9(4) no
Zr C(14) C(15) 71.0(2) no
Zr C(14) C(19) 126.4(3) no
C(15) C(14) C(19) 122.7(4) no
Zr C(15) C(14) 77.2(2) no
Zr C(15) C(16) 125.2(3) no
C(14) C(15) C(16) 122.4(4) no
C(16) C(17) C(18) 112.8(4) no
C(14) C(19) C(18) 109.9(4) no
Zr C(21) C(22) 72.1(2) no
Zr C(21) C(25) 76.0(2) no
C(22) C(21) C(25) 105.6(3) no
Zr C(22) C(23) 77.7(7) no
Zr C(23) C(22) 69.4(2) no
C(22) C(23) C(24) 107.9(4) no
Zr C(24) C(25) 70.8(2) no
Zr C(24) C(29) 127.6(3) no
C(25) C(24) C(29) 123.4(4) no
Zr C(25) C(24) 77.6(2) no
Zr C(25) C(26) 124.0(3) no
C(24) C(25) C(26) 122.3(4) no
C(26) C(27) C(28) 116.7(6) no
C(24) C(29) C(28) 110.5(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zr Cl(1) 2.446(2) yes
Zr C(11) 2.477(4) yes
Zr C(12) 2.444(4) yes
Zr C(13) 2.571(4) yes
Zr C(14) 2.631(4) yes
Zr C(15) 2.551(4) yes
Si C(1) 1.856(5) yes
Si C(11) 1.874(4) yes
C(11) C(12) 1.428(6) no
C(12) C(13) 1.411(6) no
C(13) C(14) 1.394(6) no
C(14) C(15) 1.421(5) no
C(11) C(15) 1.427(6) no
Zr Cp(1) 2.231(4) yes
Zr Cl(2) 2.437(2) yes
Zr C(21) 2.483(4) yes
Zr C(22) 2.453(4) yes
Zr C(23) 2.559(4) yes
Zr C(24) 2.639(4) yes
Zr C(25) 2.552(4) yes
Si C(2) 1.855(5) yes
Si C(21) 1.871(4) yes
C(21) C(22) 1.424(6) no
C(22) C(23) 1.420(6) no
C(23) C(24) 1.410(6) no
C(24) C(25) 1.416(6) no
C(21) C(25) 1.438(5) no
Zr Cp(2) 2.232(4) yes
C(15) C(16) 1.514(6) no
C(17) C(18) 1.517(7) no
C(25) C(26) 1.512(6) no
C(27) C(28) 1.450(10) no
C(14) C(19) 1.510(6) no
C(16) C(17) 1.531(6) no
C(18) C(19) 1.517(7) no
C(24) C(29) 1.495(7) no
C(26) C(27) 1.492(8) no
C(28) C(29) 1.509(9) no
