#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003328.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_2003328
loop_
_publ_author_name
'Corey, J. Y.'
'Zhu, X.-H.'
'Brammer, L.'
'Rath, N. P.'
_publ_section_title
;
 Zirconocene Dichloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              565
_journal_page_last               567
_journal_paper_doi               10.1107/S0108270194011509
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Recrystallization from chloroform'
_chemical_formula_sum            'C10 H10 Cl2 Zr'
_chemical_formula_weight         292.3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                71.08(3)
_cell_angle_beta                 76.82(3)
_cell_angle_gamma                87.62(3)
_cell_formula_units_Z            4
_cell_length_a                   8.109(3)
_cell_length_b                   11.845(5)
_cell_length_c                   12.364(5)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1093.1(8)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6835
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7346
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       Rectangular
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.54
_refine_diff_density_min         0.39
_refine_ls_extinction_coef       '\c = 0.0003(2)'
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4450
_refine_ls_R_factor_obs          0.0320
_refine_ls_shift/esd_max         0.159
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0379
_reflns_number_observed          4450
_reflns_number_total             6418
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            cr1136.cif
_cod_data_source_block           cr1136a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^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) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1093.1(7)
_cod_original_formula_sum        'C10 H10 Cl2 Zr1'
_cod_database_code               2003328
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr(1) .1120(1) .2380(1) .1066(1) .035(1)
Zr(2) -.3301(1) .2654(1) .6126(1) .037(1)
Cl(1) .1383(1) .3758(1) -.0929(1) .068(1)
Cl(2) .2779(1) .0785(1) .0536(1) .063(1)
Cl(3) -.2801(1) .4223(1) .4211(1) .063(1)
Cl(4) -.0906(1) .1437(1) .5656(1) .069(1)
C(1) -.1921(5) .2648(5) .1823(5) .074(2)
C(2) -.1455(6) .1651(7) .2637(4) .093(3)
C(3) -.1090(6) .0757(5) .2114(5) .079(2)
C(4) -.1361(5) .1233(4) .0985(4) .062(2)
C(5) -.1877(5) .2372(4) .0820(4) .065(2)
C(6) .3694(5) .3521(4) .1014(4) .063(2)
C(7) .2271(7) .4139(4) .1385(6) .079(3)
C(8) .1400(6) .3398(6) .2480(5) .083(3)
C(9) .2261(6) .2354(5) .2772(4) .074(2)
C(10) .3677(5) .2451(4) .1884(4) .064(2)
C(11) -.5282(8) .1781(8) .5284(6) .097(3)
C(12) -.4821(7) .0860(5) .6125(8) .100(3)
C(13) -.5403(8) .0989(6) .7169(6) .099(3)
C(14) -.6306(6) .2002(7) .7003(6) .093(3)
C(15) -.6241(6) .2528(5) .5842(7) .091(3)
C(16) -.4037(7) .3769(7) .7527(7) .096(3)
C(17) -.3490(9) .2706(6) .8122(4) .093(3)
C(18) -.1797(8) .2660(6) .7680(5) .085(3)
C(19) -.1281(7) .3674(6) .6807(5) .085(3)
C(20) -.2642(12) .4389(5) .6699(5) .102(4)
H(1) -.2162(64) .3534(47) .1874(43) .135(20)
H(2) -.1374(58) .1599(43) .3189(39) .090(17)
H(3) -.0660(51) .0086(36) .2319(35) .072(14)
H(4) -.1180(46) .0919(33) .0383(32) .069(12)
H(5) -.2037(58) .2976(40) .0036(41) .100(16)
H(6) .4406(56) .3807(37) .0276(37) .090(15)
H(7) .2104(65) .4778(43) .0910(42) .104(20)
H(8) .0443(75) .3534(50) .2883(50) .143(24)
H(9) .1882(46) .1770(32) .3441(31) .057(11)
H(10) .4324(50) .1890(35) .1958(34) .069(13)
H(11) -.4949(69) .1874(50) .4737(43) .101(22)
H(12) -.4153(78) .0292(58) .5817(52) .162(27)
H(13) -.5204(76) .0542(52) .7907(52) .148(25)
H(14) -.6789(69) .2248(48) .7543(50) .126(23)
H(15) -.6645(80) .3282(54) .5328(54) .160(26)
H(16) -.5064(83) .4190(52) .7456(49) .155(25)
H(17) -.3904(59) .2181(41) .8612(37) .087(17)
H(18) -.1247(60) .2046(41) .7843(39) .088(18)
H(19) -.0333(86) .3997(58) .6165(51) .186(31)
H(20) -.2579(62) .4991(42) .6179(41) .092(18)
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(1) Cl(2) 97.00(10) yes
Cl(3) Zr(2) Cl(4) 97.10(10) yes
Cp1 Zr(1) Cp2 129.5 yes
Cp3 Zr(2) Cp4 129.1 yes
C(2) C(1) C(5) 108.0(5) no
C(2) C(3) C(4) 106.6(4) no
C(1) C(5) C(4) 108.7(4) no
C(6) C(7) C(8) 107.0(4) no
C(8) C(9) C(10) 107.8(4) no
C(12) C(11) C(15) 107.3(6) no
C(12) C(13) C(14) 107.2(6) no
C(11) C(15) C(14) 105.5(5) no
C(16) C(17) C(18) 108.6(5) no
C(18) C(19) C(20) 108.2(5) no
C(1) C(2) C(3) 107.8(5) no
C(3) C(4) C(5) 108.9(5) no
C(7) C(6) C(10) 107.4(4) no
C(7) C(8) C(9) 108.3(4) no
C(6) C(10) C(9) 109.4(4) no
C(11) C(12) C(13) 110.2(6) no
C(13) C(14) C(15) 109.8(7) no
C(17) C(16) C(20) 106.9(6) no
C(17) C(18) C(19) 108.7(6) no
C(16) C(20) C(19) 107.6(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zr(1) Cl(1) 2.4440(10) yes
Zr(2) Cl(3) 2.4480(10) yes
Zr(1) Cl(2) 2.4500(10) yes
Zr(2) Cl(4) 2.446(2) yes
Zr(1) Cp1 2.200 yes
Zr(2) Cp3 2.208 yes
Zr(1) Cp2 2.201 yes
Zr(2) Cp4 2.202 yes
C(1) C(2) 1.384(8) no
C(2) C(3) 1.401(10) no
C(4) C(5) 1.360(7) no
C(6) C(10) 1.370(6) no
C(8) C(9) 1.379(8) no
C(11) C(12) 1.348(10) no
C(12) C(13) 1.325(12) no
C(14) C(15) 1.356(10) no
C(16) C(20) 1.385(9) no
C(18) C(19) 1.333(8) no
C(1) C(5) 1.373(9) no
C(3) C(4) 1.390(7) no
C(6) C(7) 1.408(7) no
C(7) C(8) 1.395(7) no
C(9) C(10) 1.375(6) no
C(11) C(15) 1.400(11) no
C(13) C(14) 1.362(10) no
C(16) C(17) 1.351(10) no
C(17) C(18) 1.363(9) no
C(19) C(20) 1.368(10) no
