#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/44/2004402.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_2004402
loop_
_publ_author_name
'Tian, J.'
'Li, H.'
'Hu, N.-H.'
'Huang, B.-T.'
_publ_section_title
;
 A New Zirconocene Complex,
 [{η⁵-C₅H₄-C(CH₂)₅(CH₂)₂CH(CH₃)₂}₂ZrCl₂]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              19
_journal_page_last               21
_journal_paper_doi               10.1107/S0108270195005543
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C32 H50 Cl2 Zr'
_chemical_formula_weight         596.87
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.549(8)
_cell_length_b                   6.604(1)
_cell_length_c                   14.933(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      2.7
_cell_volume                     3196.6(14)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2807
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.52
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_description       'flat slice'
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1988
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0005(Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          1988
_reflns_number_total             2807
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1008.cif
_cod_data_source_block           kh1008a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0005(F~o~)^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~o~) + 0.0005(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3196.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004402
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-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 0 .1003(1) .2500 .043(1)
Cl -.0256(1) -.1544(1) .3514(1) .061(1)
C(1) .1066(1) .2467(5) .1953(2) .051(1)
C(2) .1287(1) .0414(6) .1871(2) .060(1)
C(3) .1584(1) .0391(7) .1137(3) .072(2)
C(4) .1356(1) .0923(8) .0231(3) .082(2)
C(5) .1140(1) .2959(8) .0266(3) .075(2)
C(6) .0854(1) .3049(6) .1018(2) .058(1)
C(7) .1378(1) .4127(6) .2281(2) .063(1)
C(8) .1642(1) .3689(7) .3155(3) .078(2)
C(9) .1911(2) .5298(9) .3543(3) .099(2)
C(10) .2149(2) .4685(11) .4405(4) .125(3)
C(11) .2171(2) .6368(9) .2951(4) .127(3)
C(12) .0753(1) .2354(5) .2649(2) .046(1)
C(13) .0482(1) .3919(5) .2849(2) .050(1)
C(14) .0297(1) .3438(6) .3634(2) .056(1)
C(15) .0448(1) .1553(6) .3934(2) .058(1)
C(16) .0718(1) .0856(5) .3317(2) .052(1)
H(2a) .1436 -.0117 .2432 .060
H(2b) .1077 -.0604 .1733 .060
H(3a) .1700 -.0938 .1091 .060
H(3b) .1799 .1357 .1271 .060
H(4a) .1552 .0990 -.0207 .060
H(4b) .1157 -.0106 .0078 .060
H(5a) .1341 .4005 .0360 .060
H(5b) .0978 .3165 -.0296 .060
H(6a) .0751 .4410 .1054 .060
H(6b) .0626 .2144 .0875 .060
H(7a) .1224 .5346 .2377 .060
H(7b) .1557 .4362 .1816 .060
H(8a) .1829 .2551 .3040 .060
H(8b) .1469 .3231 .3603 .060
H(9) .1712 .6431 .3652 .060
H(10a) .1983 .4029 .4794 .060
H(10b) .2294 .5815 .4705 .060
H(10c) .2368 .3724 .4249 .060
H(11a) .2021 .6830 .2396 .060
H(11b) .2387 .5442 .2774 .060
H(11c) .2313 .7533 .3230 .060
H(13) .0430 .5134 .2496 .060
H(14) .0097 .4259 .3915 .060
H(15) .0382 .0861 .4472 .060
H(16) .0857 -.0434 .3342 .060
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
CEN Zr Cl . 105.30(10) yes
Cl Zr Cl 4_555 93.70(10) yes
C(12) Zr C(12) 4_555 139.90(10) yes
C(1) C(12) C(13) . 125.5(3) yes
C(13) C(12) C(16) . 105.7(3) yes
C(13) C(14) C(15) . 107.7(3) yes
C(15) C(16) C(12) . 109.1(3) yes
C(12) C(1) C(6) . 110.9(3) yes
C(2) C(1) C(6) . 108.5(3) yes
C(6) C(1) C(7) . 109.6(3) yes
C(2) C(3) C(4) . 110.2(3) yes
C(5) C(6) C(1) . 113.8(3) yes
C(7) C(8) C(9) . 118.2(4) yes
C(8) C(9) C(11) . 118.1(4) yes
CEN Zr Cl 4_555 108.30(10) yes
CEN Zr CEN 4_555 130.10(10) yes
C(16) Zr C(12) 4_555 151.00(10) yes
C(1) C(12) C(16) . 128.1(3) yes
C(12) C(13) C(14) . 109.6(3) yes
C(14) C(15) C(16) . 107.8(3) yes
C(12) C(1) C(7) . 106.3(3) yes
C(12) C(1) C(2) . 110.9(3) yes
C(2) C(1) C(7) . 110.6(3) yes
C(1) C(2) C(3) . 113.3(3) yes
C(4) C(5) C(6) . 112.1(4) yes
C(1) C(7) C(8) . 116.1(3) yes
C(8) C(9) C(10) . 112.9(5) yes
C(10) C(9) C(11) . 111.6(4) yes
Cl Zr C(12) . 123.50(10) no
C(12) Zr C(13) . 32.00(10) no
C(12) Zr C(14) . 53.90(10) no
Cl Zr C(15) . 77.10(10) no
C(13) Zr C(15) . 53.60(10) no
Cl Zr C(16) . 91.50(10) no
C(13) Zr C(16) . 53.00(10) no
C(15) Zr C(16) . 32.40(10) no
C(12) Zr Cl 4_555 85.30(10) no
C(14) Zr Cl 4_555 137.30(10) no
C(16) Zr Cl 4_555 85.50(10) no
C(14) Zr C(12) 4_555 98.20(10) no
C(12) Zr C(13) 4_555 108.70(10) no
C(14) Zr C(13) 4_555 80.90(10) no
C(16) Zr C(13) 4_555 131.30(10) no
C(12) Zr C(14) 4_555 98.20(10) no
C(14) Zr C(14) 4_555 98.7(2) no
C(16) Zr C(14) 4_555 129.90(10) no
C(12) Zr C(15) 4_555 119.70(10) no
C(14) Zr C(15) 4_555 130.80(10) no
C(16) Zr C(15) 4_555 148.80(10) no
C(12) Zr C(16) 4_555 151.00(10) no
C(14) Zr C(16) 4_555 129.90(10) no
C(16) Zr C(16) 4_555 175.6(2) no
Zr C(12) C(13) . 70.4(2) no
Zr C(12) C(16) . 71.7(2) no
Zr C(13) C(14) . 72.1(2) no
Zr C(14) C(13) . 75.2(2) no
Zr C(15) C(16) . 75.1(2) no
Zr C(16) C(12) . 76.3(2) no
Cl Zr C(13) . 129.60(10) no
Cl Zr C(14) . 99.00(10) no
C(13) Zr C(14) . 32.70(10) no
C(12) Zr C(15) . 53.50(10) no
C(14) Zr C(15) . 32.60(10) no
C(12) Zr C(16) . 32.00(10) no
C(14) Zr C(16) . 53.80(10) no
C(13) Zr Cl 4_555 114.40(10) no
C(15) Zr Cl 4_555 114.90(10) no
Cl Zr C(12) 4_555 85.30(10) no
C(13) Zr C(12) 4_555 108.70(10) no
C(15) Zr C(12) 4_555 119.70(10) no
Cl Zr C(13) 4_555 114.40(10) no
C(13) Zr C(13) 4_555 79.70(10) no
C(15) Zr C(13) 4_555 111.80(10) no
Cl Zr C(14) 4_555 137.30(10) no
C(13) Zr C(14) 4_555 80.80(10) no
C(15) Zr C(14) 4_555 130.80(10) no
Cl Zr C(15) 4_555 114.90(10) no
C(13) Zr C(15) 4_555 111.80(10) no
C(15) Zr C(15) 4_555 163.3(2) no
Cl Zr C(16) 4_555 85.50(10) no
C(13) Zr C(16) 4_555 131.30(10) no
C(15) Zr C(16) 4_555 148.80(10) no
C(3) C(4) C(5) . 111.3(4) no
Zr C(12) C(1) . 130.1(2) no
Zr C(13) C(12) . 77.6(2) no
Zr C(14) C(15) . 75.2(2) no
Zr C(15) C(14) . 72.2(2) no
Zr C(16) C(15) . 72.5(2) no
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
Zr Cl . 2.4600(10) yes
Zr C(12) . 2.599(3) yes
Zr C(14) . 2.468(4) yes
Zr C(16) . 2.539(3) yes
C(1) C(6) . 1.549(6) yes
C(1) C(12) . 1.521(5) yes
C(3) C(4) . 1.524(6) yes
C(5) C(6) . 1.523(5) yes
C(8) C(9) . 1.463(7) yes
C(9) C(11) . 1.461(8) yes
C(12) C(16) . 1.417(5) yes
C(14) C(15) . 1.397(5) yes
Zr CEN . 2.2240(10) yes
Zr C(13) . 2.508(3) yes
Zr C(15) . 2.506(3) yes
C(1) C(2) . 1.544(5) yes
C(1) C(7) . 1.542(5) yes
C(2) C(3) . 1.526(6) yes
C(4) C(5) . 1.520(7) yes
C(7) C(8) . 1.525(5) yes
C(9) C(10) . 1.496(7) yes
C(12) C(13) . 1.410(5) yes
C(13) C(14) . 1.402(5) yes
C(15) C(16) . 1.406(5) yes
Zr Cl 4_555 2.4600(10) no
Zr C(13) 4_555 2.508(3) no
Zr C(15) 4_555 2.506(3) no
Zr C(12) 4_555 2.600(3) no
Zr C(14) 4_555 2.468(4) no
Zr C(16) 4_555 2.539(3) no
