#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005269.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_2005269
loop_
_publ_author_name
'Zhou, X.'
'Ma, H.'
'Wu, Z.'
'You, X.'
'Xu, Z.'
'Zhang, Y.'
'Huang, X.'
_publ_section_title
;
 Benzophenone Adduct of Tris(cyclopentadienyl)dysprosium
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1875
_journal_page_last               1877
_journal_paper_doi               10.1107/S0108270196002934
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Dy (C5 H5)3 (C13 H10 O1)]'
_chemical_formula_sum            'C28 H25 Dy O'
_chemical_formula_weight         540
_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                111.27(2)
_cell_angle_beta                 102.06(3)
_cell_angle_gamma                99.81(5)
_cell_formula_units_Z            2
_cell_length_a                   8.387(8)
_cell_length_b                   12.111(2)
_cell_length_c                   12.619(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.92
_cell_measurement_theta_min      13.94
_cell_volume                     1124.7(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'TEXSAN PROCESS HKL'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in TEXSAN'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'DIRDIF in TEXSAN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4229
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.367
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type
'empirical via \y scan (TEXSAN; Molecular Structure Corporation, 1987)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.53
_refine_ls_extinction_coef       8.90E-7
_refine_ls_extinction_method
'type 2, Gaussian isotropic (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_obs   1.34
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3640
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          3921
_reflns_number_total             3931
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1066.cif
_cod_data_source_block           kh1066a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1125.0(10)
_cod_database_code               2005269
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_B_iso_or_equiv
Dy .36506(2) .65574(2) .84567(2) 2.80(1)
O .3014(5) .7852(3) .7478(3) 4.2(1)
C .2649(5) .8370(4) .6824(4) 3.0(1)
C(11) .6332(9) .6791(9) .7547(8) 7.0(3)
C(12) .6936(8) .7549(6) .8701(8) 6.5(3)
C(13) .7011(8) .679(1) .9302(8) 8.1(3)
C(14) .635(1) .5615(9) .850(1) 8.6(4)
C(15) .5999(9) .5624(8) .744(1) 8.3(3)
C(21) .4346(8) .7354(6) 1.0872(5) 5.6(2)
C(22) .4812(9) .8442(6) 1.0721(5) 5.9(2)
C(23) .3346(8) .8661(5) 1.0173(5) 5.1(2)
C(24) .1963(8) .7718(6) .9988(5) 4.8(2)
C(25) .2602(8) .6919(5) 1.0428(5) 4.9(2)
C(31) .0388(8) .5115(7) .7655(7) 6.7(2)
C(32) .0627(8) .5356(6) .6731(7) 6.6(2)
C(33) .173(1) .4759(8) .6322(6) 7.2(3)
C(34) .2180(8) .4148(6) .7015(8) 6.8(2)
C(35) .1374(9) .4374(6) .7831(6) 6.1(2)
C(41) .3447(5) .8254(4) .5852(4) 3.1(1)
C(42) .2482(6) .7636(4) .4675(4) 3.9(1)
C(43) .3238(7) .7545(5) .3782(4) 4.4(2)
C(44) .4905(7) .8074(5) .4063(5) 4.8(2)
C(45) .5881(8) .8663(7) .5221(5) 6.6(2)
C(46) .5163(7) .8758(6) .6121(5) 5.6(2)
C(51) .1492(5) .9159(4) .7016(3) 2.9(1)
C(52) .1445(5) 1.0009(4) .6511(4) 3.3(1)
C(53) .0490(7) 1.0825(5) .6810(5) 4.3(2)
C(54) -.0404(7) 1.0824(5) .7606(5) 4.6(2)
C(55) -.0389(7) .9972(5) .8086(5) 4.7(2)
C(56) .0543(6) .9143(5) .7806(4) 3.9(1)
H(1) .636 .7038 .6901 8.3
H(2) .7491 .8407 .9028 8
H(3) .7108 .7035 .9965 9.6
H(4) .6428 .4929 .8716 9.9
H(5) .5721 .4882 .6742 11.1
H(6) .5216 .684 1.1114 6.7
H(7) .6124 .8875 1.084 7
H(8) .316 .9247 .9773 6.2
H(9) .0609 .7612 .9555 5.8
H(10) .1941 .6203 1.0427 5.8
H(11) -0.0474 .5309 .8022 8.1
H(12) .0122 .5899 .6459 8
H(13) .2012 .4624 .5594 9
H(14) .2916 .3613 .6996 8.1
H(15) .147 .4173 .8538 7.2
H(16) .1089 .727 .4445 4.7
H(17) .2526 .7236 .2948 5.3
H(18) .5607 .7987 .347 5.7
H(19) .7133 .9169 .5507 7.9
H(20) .5962 .9191 .6977 6.4
H(21) .2161 .9894 .5946 4
H(22) .0447 1.1364 .6496 5.2
H(23) -0.1119 1.1391 .7805 5.5
H(24) -0.1202 .9833 .8507 5.7
H(25) .0435 .8416 .8046 4.6
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
C O Dy 170.6(3) yes
O C C(41) 120.0(4) yes
C(42) C(41) C 120.4(4) yes
C(52) C(51) C 120.8(4) yes
Cnt1 Dy Cnt2 117.1(3) yes
Cnt2 Dy Cnt3 117.7(4) yes
O Dy Cnt2 98.8(3) yes
O C C(51) 121.0(4) yes
C(51) C C(41) 118.8(3) yes
C(46) C(41) C 120.2(4) yes
C(56) C(51) C 119.6(4) yes
Cnt1 Dy Cnt3 118.1(3) yes
O Dy Cnt1 101.6(2) yes
O Dy Cnt3 96.3(3) yes
O Dy C(14) 125.3(2) no
O Dy C(34) 111.8(2) no
O Dy C(33) 82.5(2) no
O Dy C(12) 85.4(2) no
O Dy C(35) 119.6(2) no
O Dy C(25) 115.70(10) no
O Dy C(13) 115.0(2) no
O Dy C(32) 72.1(2) no
O Dy C(21) 121.8(2) no
O Dy C(31) 94.2(2) no
O Dy C(11) 78.4(2) no
O Dy C(24) 86.00(10) no
O Dy C(15) 101.2(3) no
O Dy C(22) 94.8(2) no
O Dy C(23) 73.80(10) no
C(14) Dy C(34) 78.1(3) no
C(14) Dy C(33) 94.4(4) no
C(14) Dy C(12) 48.3(2) no
C(14) Dy C(35) 94.5(3) no
C(14) Dy C(25) 112.8(3) no
C(14) Dy C(13) 28.7(3) no
C(14) Dy C(32) 122.3(3) no
C(14) Dy C(21) 90.7(3) no
C(14) Dy C(31) 122.6(3) no
C(14) Dy C(11) 46.9(2) no
C(14) Dy C(24) 139.5(3) no
C(33) Dy C(22) 165.2(2) no
C(33) Dy C(23) 137.9(3) no
C(12) Dy C(35) 142.1(2) no
C(12) Dy C(25) 119.7(2) no
C(12) Dy C(13) 29.6(2) no
C(12) Dy C(32) 140.0(3) no
C(12) Dy C(21) 90.7(3) no
C(12) Dy C(31) 164.8(2) no
C(12) Dy C(11) 28.3(2) no
C(12) Dy C(24) 122.4(2) no
C(12) Dy C(15) 47.0(2) no
C(12) Dy C(22) 76.0(2) no
C(12) Dy C(23) 94.4(2) no
C(35) Dy C(25) 77.0(2) no
C(35) Dy C(13) 119.2(3) no
C(35) Dy C(32) 47.6(2) no
C(35) Dy C(21) 97.6(2) no
C(35) Dy C(31) 28.9(2) no
C(35) Dy C(11) 123.6(3) no
C(35) Dy C(24) 89.4(2) no
C(35) Dy C(15) 97.5(3) no
C(35) Dy C(22) 124.6(2) no
C(35) Dy C(23) 118.6(2) no
C(25) Dy C(13) 102.2(2) no
C(25) Dy C(32) 99.9(2) no
C(25) Dy C(21) 29.3(2) no
C(14) Dy C(15) 27.8(3) no
C(14) Dy C(22) 99.0(3) no
C(14) Dy C(23) 127.7(3) no
C(34) Dy C(33) 29.3(2) no
C(34) Dy C(12) 119.3(2) no
C(34) Dy C(35) 28.1(2) no
C(34) Dy C(25) 104.4(2) no
C(34) Dy C(13) 106.7(3) no
C(34) Dy C(32) 47.6(2) no
C(34) Dy C(21) 120.1(3) no
C(34) Dy C(31) 46.9(2) no
C(34) Dy C(11) 96.2(3) no
C(34) Dy C(24) 116.7(2) no
C(34) Dy C(15) 72.3(2) no
C(34) Dy C(22) 149.5(3) no
C(34) Dy C(23) 145.8(2) no
C(33) Dy C(12) 118.1(3) no
C(33) Dy C(35) 47.4(2) no
C(33) Dy C(25) 120.2(2) no
C(33) Dy C(13) 121.5(3) no
C(33) Dy C(32) 28.5(2) no
C(33) Dy C(21) 144.9(2) no
C(33) Dy C(31) 46.9(2) no
C(33) Dy C(11) 89.9(3) no
C(33) Dy C(24) 116.9(2) no
C(33) Dy C(15) 76.6(3) no
C(25) Dy C(31) 74.1(2) no
C(25) Dy C(11) 147.2(2) no
C(25) Dy C(24) 29.7(2) no
C(25) Dy C(15) 140.5(3) no
C(25) Dy C(22) 48.2(2) no
C(25) Dy C(23) 48.4(2) no
C(13) Dy C(32) 150.0(3) no
C(13) Dy C(21) 73.9(2) no
C(13) Dy C(31) 148.1(3) no
C(13) Dy C(11) 46.7(2) no
C(13) Dy C(24) 119.7(2) no
C(13) Dy C(15) 46.1(3) no
C(13) Dy C(22) 72.9(3) no
C(13) Dy C(23) 100.1(3) no
C(32) Dy C(21) 129.1(3) no
C(32) Dy C(31) 28.5(2) no
C(32) Dy C(11) 112.8(3) no
C(32) Dy C(24) 89.2(2) no
C(32) Dy C(15) 104.7(3) no
C(32) Dy C(22) 137.0(3) no
C(32) Dy C(23) 109.7(2) no
C(21) Dy C(31) 102.2(2) no
C(21) Dy C(11) 117.9(2) no
C(21) Dy C(24) 48.9(2) no
C(21) Dy C(15) 117.5(3) no
C(21) Dy C(22) 29.5(2) no
C(21) Dy C(23) 48.6(2) no
C(31) Dy C(11) 136.9(3) no
C(31) Dy C(24) 72.7(2) no
C(31) Dy C(15) 118.6(2) no
C(31) Dy C(22) 119.2(2) no
C(31) Dy C(23) 100.1(2) no
C(11) Dy C(24) 146.9(2) no
C(11) Dy C(15) 28.2(2) no
C(11) Dy C(22) 103.8(3) no
C(11) Dy C(23) 117.7(2) no
C(24) Dy C(15) 165.7(3) no
C(24) Dy C(22) 48.3(2) no
C(24) Dy C(23) 29.2(2) no
C(15) Dy C(22) 118.2(2) no
C(15) Dy C(23) 141.3(2) no
C(22) Dy C(23) 29.2(2) no
C(12) C(11) C(15) 109.0(8) no
C(12) C(11) Dy 74.5(4) no
C(15) C(11) Dy 76.1(4) no
C(11) C(12) C(13) 105.5(7) no
C(11) C(12) Dy 77.2(4) no
C(13) C(12) Dy 75.5(3) no
C(35) C(31) Dy 74.8(3) no
C(33) C(32) C(31) 107.7(6) no
C(33) C(32) Dy 75.0(4) no
C(31) C(32) Dy 76.2(3) no
C(32) C(33) C(34) 107.8(6) no
C(32) C(33) Dy 76.5(4) no
C(34) C(33) Dy 75.3(4) no
C(35) C(34) C(33) 108.3(6) no
C(35) C(34) Dy 76.5(4) no
C(33) C(34) Dy 75.4(4) no
C(34) C(35) C(31) 107.8(6) no
C(34) C(35) Dy 75.4(4) no
C(31) C(35) Dy 76.2(3) no
C(42) C(41) C(46) 119.4(4) no
C(41) C(42) C(43) 119.8(4) no
C(44) C(43) C(42) 119.9(5) no
C(43) C(44) C(45) 120.9(5) no
C(44) C(45) C(46) 120.2(5) no
C(45) C(46) C(41) 119.8(5) no
C(52) C(51) C(56) 119.3(4) no
C(53) C(52) C(51) 119.4(4) no
C(52) C(53) C(54) 121.0(4) no
C(14) C(13) C(12) 108.3(8) no
C(14) C(13) Dy 74.8(4) no
C(12) C(13) Dy 74.9(4) no
C(15) C(14) C(13) 107.5(7) no
C(15) C(14) Dy 78.2(4) no
C(13) C(14) Dy 76.5(4) no
C(14) C(15) C(11) 109.5(9) no
C(14) C(15) Dy 73.9(5) no
C(11) C(15) Dy 75.7(4) no
C(25) C(21) C(22) 107.3(5) no
C(25) C(21) Dy 74.7(3) no
C(22) C(21) Dy 76.6(3) no
C(23) C(22) C(21) 108.3(6) no
C(23) C(22) Dy 75.6(3) no
C(21) C(22) Dy 74.0(3) no
C(24) C(23) C(22) 108.2(5) no
C(24) C(23) Dy 74.4(3) no
C(22) C(23) Dy 75.2(3) no
C(23) C(24) C(25) 107.1(5) no
C(23) C(24) Dy 76.3(3) no
C(25) C(24) Dy 74.0(3) no
C(21) C(25) C(24) 109.2(5) no
C(21) C(25) Dy 76.0(3) no
C(24) C(25) Dy 76.2(3) no
C(32) C(31) C(35) 108.3(6) no
C(32) C(31) Dy 75.2(3) no
C(55) C(54) C(53) 119.8(5) no
C(56) C(55) C(54) 120.8(5) no
C(55) C(56) C(51) 119.7(4) no
H(1) C(11) C(12) 124.76 no
H(1) C(11) C(15) 125.00 no
H(1) C(11) Dy 125.80 no
H(2) C(12) C(11) 126.48 no
H(2) C(12) C(13) 125.95 no
H(2) C(12) Dy 125.63 no
H(3) C(13) C(14) 126.83 no
H(3) C(13) C(12) 121.39 no
H(3) C(13) Dy 99.60 no
H(4) C(14) C(15) 129.31 no
H(4) C(14) C(13) 121.43 no
H(4) C(14) Dy 123.25 no
H(5) C(15) C(14) 120.55 no
H(5) C(15) C(11) 129.28 no
H(5) C(15) Dy 123.99 no
H(6) C(21) C(25) 125.77 no
H(6) C(21) C(22) 125.71 no
H(6) C(21) Dy 104.96 no
H(7) C(22) C(23) 128.38 no
H(7) C(22) C(21) 121.87 no
H(7) C(22) Dy 105.89 no
H(8) C(23) C(24) 118.50 no
H(8) C(23) C(22) 132.12 no
H(8) C(23) Dy 106.49 no
H(9) C(24) C(23) 126.23 no
H(9) C(24) C(25) 126.69 no
H(19) C(45) C(46) 114.12 no
H(20) C(46) C(45) 116.98 no
H(20) C(46) C(41) 123.24 no
H(21) C(52) C(53) 130.39 no
H(21) C(52) C(51) 110.24 no
H(22) C(53) C(52) 120.24 no
H(22) C(53) C(54) 118.72 no
H(23) C(54) C(55) 118.82 no
H(23) C(54) C(53) 121.29 no
H(24) C(55) C(56) 117.27 no
H(24) C(55) C(54) 120.89 no
H(25) C(56) C(55) 122.25 no
H(25) C(56) C(51) 117.36 no
H(9) C(24) Dy 114.64 no
H(10) C(25) C(21) 125.60 no
H(10) C(25) C(24) 125.24 no
H(10) C(25) Dy 114.98 no
H(11) C(31) C(32) 124.82 no
H(11) C(31) C(35) 125.95 no
H(11) C(31) Dy 124.65 no
H(12) C(32) C(33) 127.86 no
H(12) C(32) C(31) 124.37 no
H(12) C(32) Dy 112.59 no
H(13) C(33) C(32) 128.37 no
H(13) C(33) C(34) 122.81 no
H(13) C(33) Dy 123.22 no
H(14) C(34) C(35) 118.76 no
H(14) C(34) C(33) 132.92 no
H(14) C(34) Dy 115.33 no
H(15) C(35) C(34) 131.78 no
H(15) C(35) C(31) 120.05 no
H(15) C(35) Dy 109.28 no
H(16) C(42) C(41) 120.14 no
H(16) C(42) C(43) 119.94 no
H(17) C(43) C(44) 119.20 no
H(17) C(43) C(42) 119.80 no
H(18) C(44) C(43) 125.80 no
H(18) C(44) C(45) 112.81 no
H(19) C(45) C(44) 125.12 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Dy O 2.384(3) yes
Dy C(11) 2.749(6) yes
Dy C(12) 2.717(6) yes
Dy C(13) 2.724(6) yes
Dy C(14) 2.702(7) yes
Dy C(15) 2.753(7) yes
Dy C(31) 2.737(6) yes
Dy C(33) 2.708(6) yes
Dy C(35) 2.720(6) yes
Dy Cnt2 2.4820(10) yes
O C 1.227(5) yes
Dy C(21) 2.737(5) yes
Dy C(22) 2.770(6) yes
Dy C(23) 2.774(5) yes
Dy C(24) 2.750(5) yes
Dy C(25) 2.721(5) yes
Dy C(32) 2.726(6) yes
Dy C(34) 2.707(6) yes
Dy Cnt1 2.471(2) yes
Dy Cnt3 2.4650(10) yes
C C(51) 1.470(6) yes
C C(41) 1.491(6) yes
C(11) C(12) 1.340(10) no
C(11) C(15) 1.340(10) no
C(12) C(13) 1.390(10) no
C(13) C(14) 1.350(10) no
C(14) C(15) 1.310(10) no
C(21) C(25) 1.382(9) no
C(21) C(22) 1.401(9) no
C(22) C(23) 1.400(10) no
C(23) C(24) 1.395(8) no
C(24) C(25) 1.405(8) no
C(31) C(32) 1.350(10) no
C(31) C(35) 1.360(10) no
C(32) C(33) 1.340(10) no
C(33) C(34) 1.370(10) no
C(34) C(35) 1.320(10) no
C(41) C(42) 1.380(6) no
C(41) C(46) 1.380(7) no
C(42) C(43) 1.386(7) no
C(43) C(44) 1.346(8) no
C(44) C(45) 1.363(8) no
C(45) C(46) 1.372(8) no
C(51) C(52) 1.395(6) no
C(51) C(56) 1.403(6) no
C(52) C(53) 1.373(7) no
C(53) C(54) 1.374(8) no
C(54) C(55) 1.373(8) no
C(55) C(56) 1.368(7) no
