#------------------------------------------------------------------------------
#$Date: 2017-09-05 23:07:35 +0300 (Tue, 05 Sep 2017) $
#$Revision: 200180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/03/2010389.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_2010389
loop_
_publ_author_name
'Lukens, Wayne'
_publ_section_title
;
 Chlorotris(trimethylsilylcyclopentadienyl)zirconium
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              10
_journal_page_last               12
_journal_paper_doi               10.1107/S0108270194007547
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H39 Cl Si3 Zr'
_chemical_formula_weight         538.51
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   11.979(2)
_cell_length_b                   12.773(2)
_cell_length_c                   37.264(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     5701.7(16)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4201
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        '10.3% (linear decay)'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.61
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.81
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       5.1E-8
_refine_ls_extinction_method     'secondary (Stout & Jensen, 1968)'
_refine_ls_goodness_of_fit_obs   1.999
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2873
_refine_ls_R_factor_obs          0.0467
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0585
_reflns_number_observed          2873
_reflns_number_total             3699
_reflns_observed_criterion       F^2^>3\s(F^2^)
_cod_data_source_file            mu1105.cif
_cod_data_source_block           mu1105a
_cod_depositor_comments
;
 Marking atoms 'C22', 'C23', 'C24', 'H22A', 'H22B', 'H22C', 'H23A', ''H23B',
 'H23C', 'H24A', 'H24B', 'H24C' and 'C22'', 'C23'', 'C24'', 'H22A'', 'H22B'',
 'H22C'', 'H23A'', ''H23B'', 'H23C'', 'H24A'', 'H24B'', 'H24C'' as belonging
 to disorder groups '1' and '2' respectively with the occupancy of 0.5 after
 consulting the original publication.

 Antanas Vaitkus,
 2017-09-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5702(2)
_cod_database_code               2010389
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_disorder_group
Zr .052160(10) .915990(10) .112250(10) 1 .
Cl -.05030(10) 1.04550(10) .077070(10) 1 .
Si1 .27350(10) .95520(10) .030560(10) 1 .
Si2 -.2734(4) .88640(10) .125350(10) 1 .
Si3 .34320(10) 1.0357(2) .226740(10) 1 .
C1 .1803(4) .8687(4) .05860(10) 1 .
C2 .2135(4) .8091(4) .08900(10) 1 .
C3 .1282(5) .7392(4) .0986(2) 1 .
C4 .0386(4) .7551(4) .0747(2) 1 .
C5 .0716(4) .8330(5) .05020(10) 1 .
C6 -.1292(4) .8857(4) .14580(10) 1 .
C7 -.0604(4) .7978(4) .15160(10) 1 .
C8 .0335(5) .8270(5) .17170(10) 1 .
C9 .0269(5) .9347(5) .17850(10) 1 .
C10 -.0729(4) .9717(4) .16280(10) 1 .
C11 .2714(4) 1.0616(4) .18330(10) 1 .
C12 .1888(5) 1.1419(4) .1765(2) 1 .
C13 .1465(5) 1.1297(4) .14220(10) 1 .
C14 .1975(4) 1.0385(4) .12600(10) 1 .
C15 .2770(4) 1.0021(5) .15240(10) 1 .
C16 .2944(5) .8883(5) -.0130(2) 1 .
C17 .2107(6) 1.0863(5) .0226(2) 1 .
C18 .4110(5) .9657(5) .0539(2) 1 .
C19 -.3281(5) 1.0219(5) .1257(2) 1 .
C20 -.3597(6) .7999(6) .1547(2) 1 .
C21 -.2728(5) .8313(5) .0792(2) 1 .
C22 .2980(10) .9140(10) .2453(4) 0.5 1
C22' .4250(10) 1.1400(10) .2437(4) 0.5 2
C23 .310(2) 1.1470(10) .2574(4) 0.5 1
C23' .433(2) .9150(10) .2218(5) 0.5 2
C24 .5000(10) 1.037(3) .2175(5) 0.5 1
C24' .230(2) .998(3) .2621(5) 0.5 2
H2 .282990(10) .815730(10) .101100(10) 1 .
H3 .130490(10) .689930(10) .117670(10) 1 .
H4 -.031210(10) .719870(10) .075090(10) 1 .
H5 .027430(10) .858010(10) .030870(10) 1 .
H7 -.075510(10) .728970(10) .143230(10) 1 .
H8 .091660(10) .781560(10) .179320(10) 1 .
H9 .079770(10) .975370(10) .191410(10) 1 .
H10 -.098610(10) 1.042040(10) .163340(10) 1 .
H12 .166990(10) 1.194680(10) .193000(10) 1 .
H13 .092880(10) 1.173910(10) .131110(10) 1 .
H14 .182130(10) 1.009130(10) .103110(10) 1 .
H15 .326390(10) .944790(10) .148950(10) 1 .
H16A .326490(10) .821310(10) -.009040(10) 1 .
H16B .224470(10) .880430(10) -.024750(10) 1 .
H16C .324890(10) .928880(10) -.027640(10) 1 .
H17A .141030(10) 1.078340(10) .010730(10) 1 .
H17B .199530(10) 1.120670(10) .044930(10) 1 .
H17C .259440(10) 1.126900(10) .008080(10) 1 .
H18A .401290(10) .999910(10) .076290(10) 1 .
H18B .440490(10) .897530(10) .057760(10) 1 .
H18C .461330(10) 1.004830(10) .039440(10) 1 .
H19A -.283170(10) 1.064640(10) .110600(10) 1 .
H19B -.402760(10) 1.022030(10) .117070(10) 1 .
H19C -.326450(10) 1.048540(10) .149450(10) 1 .
H20A -.360540(10) .827150(10) .178420(10) 1 .
H20B -.433840(10) .797010(10) .145690(10) 1 .
H20C -.328730(10) .731390(10) .154940(10) 1 .
H21A -.244430(10) .762320(10) .079700(10) 1 .
H21B -.346770(10) .831160(10) .070010(10) 1 .
H21C -.226880(10) .873860(10) .064220(10) 1 .
H22A .316270(10) .858570(10) .229120(10) 0.5 1
H22B .335250(10) .902070(10) .267510(10) 0.5 1
H22C .220040(10) .915360(10) .249050(10) 0.5 1
H23A .232550(10) 1.147980(10) .262370(10) 0.5 1
H23B .350670(10) 1.139320(10) .279170(10) 0.5 1
H23C .331020(10) 1.211250(10) .246220(10) 0.5 1
H24A .520250(10) 1.103230(10) .207710(10) 0.5 1
H24B .539190(10) 1.026110(10) .239290(10) 0.5 1
H24C .517810(10) .983420(10) .200920(10) 0.5 1
H22'A .380010(10) 1.200380(10) .246160(10) 0.5 2
H22'B .454620(10) 1.120600(10) .266410(10) 0.5 2
H22'C .484600(10) 1.153720(10) .227530(10) 0.5 2
H23'A .490260(10) .928420(10) .204820(10) 0.5 2
H23'B .465410(10) .898430(10) .244360(10) 0.5 2
H23'C .388250(10) .858410(10) .213870(10) 0.5 2
H24'A .186170(10) .941970(10) .253060(10) 0.5 2
H24'B .265820(10) .976490(10) .283680(10) 0.5 2
H24'C .183990(10) 1.056650(10) .266760(10) 0.5 2
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
Cp1 Zr Cp2 127.8 yes
Cl Zr C14 92.10(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr Cl . . 2.4420(10) yes
Zr Cp1 . . 2.227 yes
Zr C1 . . 2.591(5) yes
Zr C2 . . 2.519(5) yes
Zr C3 . . 2.488(6) yes
Zr C4 . . 2.491(6) yes
Zr C5 . . 2.553(5) yes
C11 C12 . . 1.447(8) yes
C12 C13 . . 1.383(8) yes
C14 C15 . . 1.446(8) yes
Zr C14 . . 2.396(5) yes
Zr Cp2 . . 2.200 yes
Zr C6 . . 2.536(5) yes
Zr C7 . . 2.501(5) yes
Zr C8 . . 2.500(5) yes
Zr C9 . . 2.500(5) yes
Zr C10 . . 2.509(5) yes
C11 C15 . . 1.381(8) yes
C13 C14 . . 1.447(8) yes
Cp Zr . . 2.52(3) no
Si1 C1 . . 1.888(6) no
Si1 C16 . . 1.852(6) no
Si1 C17 . . 1.859(7) no
Si1 C18 . . 1.867(7) no
Si2 C6 . . 1.887(5) no
Si2 C19 . . 1.851(7) no
Si2 C20 . . 1.868(7) no
Si2 C21 . . 1.856(7) no
Si3 C11 . . 1.863(6) no
Si3 C22 . . 1.79(2) no
Si3 C22 . . 1.77(2) no
Si3 C23 . . 1.87(2) no
Si3 C23 . . 1.88(2) no
Si3 C24 . . 1.91(2) no
Si3 C24 . . 1.95(2) no
C1 C2 . . 1.421(8) no
C1 C5 . . 1.414(7) no
C2 C3 . . 1.403(8) no
C3 C4 . . 1.409(8) no
C4 C5 . . 1.407(8) no
C6 C7 . . 1.410(8) no
C6 C10 . . 1.436(8) no
C7 C8 . . 1.401(8) no
C8 C9 . . 1.402(9) no
C9 C10 . . 1.413(8) no
C22 C23 . . 1.83(4) no
C22 C24 . . 1.49(4) no
C22 C23 . . 1.47(3) no
C22 C24 . . 1.86(4) no
C23 C24 . . 1.76(4) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
Zr C15 3.271(5) no
Si1 C2 2.958(6) no
Si1 C5 2.971(6) no
Si2 C7 2.957(6) no
Si2 C10 2.983(6) no
Si3 C12 2.961(6) no
Si3 C15 2.914(6) no
Cl C5 3.241(6) no
Cl C6 3.408(5) no
C1 C10 3.341(6) no
Cl C14 3.484(5) no
C1 C3 2.311(8) no
C1 C4 2.311(8) no
C1 C14 3.324(8) no
C1 C16 3.011(8) no
C1 C17 3.109(8) no
C1 C18 3.034(8) no
C2 C4 2.269(8) no
C2 C5 2.252(8) no
C2 C14 3.243(8) no
C2 C15 3.496(8) no
C2 C18 3.364(9) no
C3 C5 2.268(8) no
C3 C7 3.094(8) no
C3 C8 3.157(8) no
C4 C7 3.149(8) no
C6 C8 2.301(8) no
C6 C9 2.319(8) no
C6 C19 3.044(8) no
C6 C20 2.990(8) no
C6 C21 3.097(8) no
C7 C9 2.271(8) no
C7 C10 2.265(8) no
C8 C10 2.270(8) no
C9 C11 3.353(8) no
C9 C12 3.282(8) no
C9 C13 3.177(8) no
C9 C14 3.125(8) no
C9 C15 3.266(8) no
C10 C13 3.402(7) no
C10 C19 3.416(8) no
C11 C13 2.310(8) no
C11 C14 2.329(8) no
C11 C22 3.00(2) no
C11 C22 3.07(2) no
C11 C23 3.01(2) no
C11 C23 3.05(2) no
C11 C24 3.03(2) no
C11 C24 3.09(2) no
C12 C14 2.300(8) no
C12 C15 2.260(8) no
C12 C23 3.35(2) no
C13 C15 2.290(8) no
C15 C23 3.38(2) no
C16 C17 3.027(9) no
C16 C18 3.024(9) no
C17 C18 3.080(10) no
C19 C20 3.060(10) no
C19 C21 3.055(9) no
C20 C21 3.030(10) no
C22 C22 3.26(2) no
C22 C23 3.02(2) no
C22 C24 3.06(3) no
C22 C23 2.98(2) no
C22 C24 3.03(3) no
C23 C24 3.05(4) no
C23 C24 2.14(4) no
C23 C24 3.04(4) no
