#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010694.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_2010694
loop_
_publ_author_name
'Lu, Weimin'
'Wu, Bin'
'Wang, Lina'
'Lu, Yueqing'
_publ_section_title
;
 Aquatris(1,10-phenanthroline)(<i>trans</i>-2,3-dimethylacrylato)ytterbium(III)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              316
_journal_page_last               318
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Yb (C5 H7 O2)3 (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C27 H31 N2 O7 Yb'
_chemical_formula_sum            'C27 H31 N2 O7 Yb'
_chemical_formula_weight         668.59
_chemical_name_systematic
' Aquatris(trans-2,3-dimethylacrylato)(1,10-phenanthroline)ytterbium(III)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.92(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.512(3)
_cell_length_b                   20.472(10)
_cell_length_c                   14.412(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      13.93
_cell_volume                     2764.5(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
 (Molecular Structure Coprporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Coprporation, 1985)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;
DIRDIF92 (Beurskens et al., 1992),
SHELXS86 (Sheldrick, 1985)
;
_diffrn_measurement_device_type  'AFC-7R four-circle'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5655
_diffrn_reflns_theta_max         25.50
_diffrn_standards_decay_%        5.66
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.43
_exptl_absorpt_correction_T_max  .504
_exptl_absorpt_correction_T_min  .377
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      1.64
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1332.00
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.21
_refine_ls_extinction_coef       '1.69042 \\times 10^-7^'
_refine_ls_extinction_method     'Secondary  extinction (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_ref   1.980
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3359
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)+4(Fo)^2^/\s^2^(Fo)^2^'
_refine_ls_weighting_scheme      'w = 1/\s^2^(Fo)+4(Fo)^2^/\s^2^(Fo)^2^'
_refine_ls_wR_factor_ref         .063
_reflns_number_gt                3359
_reflns_number_total             5384
_reflns_threshold_expression     I>2.5\s(I)
_[local]_cod_data_source_file    bm1371.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_original_cell_volume        2764.0(10)
_cod_database_code               2010694
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -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
_atom_site_adp_type
_atom_site_type_symbol
Yb .02508(5) .03570(2) .20685(3) .0443 Uij Yb
O1 .1090(10) .1360(4) .2433(5) .0661 Uij O
O2 .1050(10) .2016(4) .1216(6) .0976 Uij O
O3 -.0629(9) -.0626(4) .2581(5) .0595 Uij O
O4 -.0824(9) -.0501(4) .1058(5) .0518 Uij O
O5 .2309(9) -.0117(5) .1733(5) .0673 Uij O
O6 .2201(8) .0061(4) .3216(5) .0591 Uij O
O7 .0138(9) .0843(4) .0622(5) .0582 Uij O
N1 -.0713(10) .0675(4) .3480(5) .0431 Uij N
N2 -.2295(10) .0687(5) .1737(6) .0507 Uij N
C1 .0070(10) .0693(6) .4317(8) .0543 Uij C
C2 -.045(2) .0883(7) .5129(8) .0664 Uij C
C3 -.182(2) .1064(7) .5055(8) .0639 Uij C
C4 -.2700(10) .1076(6) .4149(7) .0523 Uij C
C5 -.415(2) .1274(7) .4010(9) .0719 Uij C
C6 -.4950(10) .1276(7) .3160(10) .0746 Uij C
C7 -.4370(10) .1064(7) .2358(8) .0592 Uij C
C8 -.5150(10) .1039(7) .1443(10) .0736 Uij C
C9 -.4500(10) .0841(8) .0720(9) .0749 Uij C
C10 -.3090(10) .0667(7) .0888(9) .0651 Uij C
C11 -.2930(10) .0874(5) .2472(7) .0443 Uij C
C12 -.2070(10) .0877(5) .3405(7) .0438 Uij C
C13 .1310(10) .1897(6) .2058(8) .0586 Uij C
C14 .2020(10) .2424(6) .2736(8) .0561 Uij C
C15 .213(2) .2339(7) .3620(10) .0782 Uij C
C16 .277(2) .2808(9) .4410(10) .1256 Uij C
C17 .250(2) .3002(8) .2250(10) .1111 Uij C
C18 -.1010(10) -.0842(6) .1765(8) .0482 Uij C
C19 -.1740(10) -.1501(6) .1635(8) .0528 Uij C
C20 -.241(2) -.1657(7) .0749(9) .0718 Uij C
C21 -.324(2) -.2240(10) .0480(10) .1325 Uij C
C22 -.175(2) -.1913(8) .2456(9) .0895 Uij C
C23 .2870(10) -.0153(6) .2606(8) .0516 Uij C
C24 .4320(10) -.0450(7) .2876(9) .0638 Uij C
C25 .4920(10) -.0443(6) .3765(8) .0599 Uij C
C26 .635(2) -.0717(8) .4140(10) .0851 Uij C
C27 .4970(10) -.0728(8) .2082(10) .0817 Uij C
H1 .1202 .0505 .4393 .0858 Uij H
H2 .0168 .0886 .5722 .0784 Uij H
H3 -.2202 .1183 .5600 .0858 Uij H
H4 -.4569 .1406 .4536 .0830 Uij H
H5 -.5913 .1419 .3079 .0858 Uij H
H6 -.6129 .1163 .1319 .0858 Uij H
H7 -.5011 .0828 .0093 .0866 Uij H
H8 -.2651 .0521 .0381 .0821 Uij H
H9 .1765 .1941 .3820 .0766 Uij H
H10 .2703 .2617 .5000 .1552 Uij H
H11 .2255 .3206 .4339 .1552 Uij H
H12 .3740 .2885 .4370 .1552 Uij H
H13 .2008 .3379 .2400 .0766 Uij H
H14 .3499 .3062 .2442 .1224 Uij H
H15 .2304 .2934 .1584 .1224 Uij H
H16 -.2314 -.1349 .0265 .0883 Uij H
H17 -.3561 -.2226 -.0187 .1513 Uij H
H18 -.2637 -.2609 .0626 .1224 Uij H
H19 -.4011 -.2254 .0797 .1513 Uij H
H20 -.1326 -.2317 .2360 .1047 Uij H
H21 -.2707 -.1974 .2542 .1047 Uij H
H22 -.1226 -.1701 .2993 .1047 Uij H
H23 .4669 -.0335 .4533 .0858 Uij H
H24 .6246 -.1133 .4406 .0858 Uij H
H25 .6877 -.0759 .3636 .1011 Uij H
H26 .6843 -.0432 .4602 .1011 Uij H
H27 .5110 -.0387 .1663 .1011 Uij H
H28 .4358 -.1050 .1762 .0959 Uij H
H29 .5869 -.0920 .2334 .0858 Uij H
H30 .0586 .1262 .0569 .0709 Uij H
H31 -.0353 .0643 .0065 .1333 Uij H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Yb .0529(3) .0495(3) .0323(3) .0037(3) .0124(2) -.0023(3) Yb
O1 .105(7) .048(5) .045(5) -.011(5) .013(5) -.001(4) O
O2 .180(10) .063(6) .049(5) -.017(7) .031(7) .001(5) O
O3 .081(6) .056(5) .040(4) -.013(5) .009(4) -.006(4) O
O4 .075(5) .048(5) .034(4) -.003(4) .015(4) -.010(3) O
O5 .059(5) .100(7) .046(5) .020(5) .016(4) -.013(5) O
O6 .053(5) .082(6) .042(4) .017(5) .007(4) -.008(4) O
O7 .080(6) .065(5) .031(4) .000(5) .013(4) .006(4) O
N1 .059(6) .044(5) .027(4) .007(5) .008(4) .008(4) N
N2 .057(6) .055(6) .040(5) .006(5) .007(4) -.008(5) N
C1 .065(8) .056(7) .044(7) .012(7) .015(6) .006(6) C
C2 .087(10) .077(10) .038(6) .001(8) .018(6) -.009(6) C
C3 .091(10) .065(8) .039(6) .002(8) .023(7) -.007(6) C
C4 .061(7) .053(7) .044(6) .006(6) .014(6) -.004(6) C
C5 .090(10) .080(10) .054(8) .011(8) .028(8) -.010(7) C
C6 .077(10) .080(10) .075(10) .018(8) .030(8) -.001(8) C
C7 .063(8) .066(8) .049(7) .005(7) .010(6) -.003(6) C
C8 .055(8) .090(10) .078(9) .012(8) .010(7) .013(9) C
C9 .064(8) .110(10) .049(7) .015(8) .000(6) -.004(8) C
C10 .073(9) .072(9) .053(8) .002(8) .017(7) -.005(7) C
C11 .050(6) .044(7) .042(6) .001(5) .017(5) .001(5) C
C12 .062(7) .033(6) .039(6) .008(5) .017(5) .006(5) C
C13 .085(9) .054(8) .041(6) .002(7) .022(6) .000(6) C
C14 .072(8) .042(7) .056(8) .009(6) .016(7) .004(6) C
C15 .100(10) .061(9) .073(10) -.014(8) .012(9) -.024(8) C
C16 .15(2) .100(10) .110(10) -.010(10) -.030(10) -.030(10) C
C17 .15(2) .070(10) .130(10) -.030(10) .060(10) -.010(10) C
C18 .058(7) .049(7) .040(6) .000(6) .013(5) -.012(6) C
C19 .059(7) .052(7) .052(7) .012(6) .020(6) .000(6) C
C20 .080(9) .080(10) .057(8) -.028(8) .010(7) -.016(7) C
C21 .15(2) .12(2) .13(2) .000(10) .010(10) -.020(10) C
C22 .120(10) .090(10) .052(8) -.010(10) -.003(8) .014(8) C
C23 .065(7) .054(8) .036(6) .004(6) .008(6) .001(5) C
C24 .059(7) .074(9) .062(8) .008(7) .020(6) .006(7) C
C25 .063(7) .069(9) .044(7) .011(7) -.002(6) .009(6) C
C26 .072(9) .110(10) .073(9) .026(9) .007(8) .003(9) C
C27 .066(9) .100(10) .080(10) .032(8) .028(8) .005(9) C
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C .003 .002 'International Tables'
H .000 .000 'International Tables'
O .011 .006 'International Tables'
Yb -.385 5.549 'International Tables'
N .006 .003 'International Tables'
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
O1 Yb O3 147.9(3) yes
O1 Yb O4 156.3(3) yes
O1 Yb O5 98.9(3) yes
O1 Yb O6 82.2(3) yes
O1 Yb O7 76.9(3) yes
O1 Yb N1 74.4(3) yes
O1 Yb N2 95.3(3) yes
O3 Yb O4 54.9(2) yes
O3 Yb O5 93.8(3) yes
O3 Yb O6 80.7(3) yes
O3 Yb O7 133.9(3) yes
O3 Yb N1 76.3(3) yes
O3 Yb N2 84.6(3) yes
O4 Yb O5 81.5(3) yes
O4 Yb O6 116.3(3) yes
O4 Yb O7 79.5(3) yes
O4 Yb N1 121.1(3) yes
O4 Yb N2 77.4(3) yes
O5 Yb O6 56.1(3) yes
O5 Yb O7 84.3(3) yes
O5 Yb N1 137.3(3) yes
O5 Yb N2 155.4(3) yes
O6 Yb O7 131.4(3) yes
O6 Yb N1 81.2(3) yes
O6 Yb N2 146.6(3) yes
O7 Yb N1 132.1(3) yes
O7 Yb N2 79.4(3) yes
N1 Yb N2 66.2(3) yes
Yb O1 C13 141.4(8) no
Yb O3 C18 94.0(7) no
Yb O4 C18 91.2(6) no
Yb O5 C23 92.3(7) no
Yb O6 C23 91.7(7) no
Yb N1 C1 122.6(8) no
Yb N1 C12 120.4(6) no
C1 N1 C12 116.9(9) no
Yb N2 C10 123.6(8) no
Yb N2 C11 118.5(7) no
C10 N2 C11 117.0(10) no
N1 C1 C2 123.0(10) no
C1 C2 C3 119.0(10) no
C2 C3 C4 119.0(10) no
C3 C4 C5 122.0(10) no
C3 C4 C12 116.0(10) no
C5 C4 C12 121.0(10) no
C4 C5 C6 121.0(10) no
C5 C6 C7 120.0(10) no
C6 C7 C8 123.0(10) no
C6 C7 C11 119.0(10) no
C8 C7 C11 116.0(10) no
C7 C8 C9 119.0(10) no
C8 C9 C10 120.0(10) no
N2 C10 C9 122.0(10) no
N2 C11 C7 122.0(10) no
N2 C11 C12 117.9(10) no
C7 C11 C12 119.4(10) no
N1 C12 C4 124.0(10) no
N1 C12 C11 117.0(9) no
C4 C12 C11 118.0(10) no
O1 C13 O2 125.0(10) no
O1 C13 C14 115.0(10) no
O2 C13 C14 119.0(10) no
C13 C14 C15 119.0(10) no
C13 C14 C17 113.0(10) no
C15 C14 C17 127.0(10) no
C14 C15 C16 127.0(10) no
O3 C18 O4 119.0(10) no
O3 C18 C19 119.0(10) no
O4 C18 C19 121.0(9) no
C18 C19 C20 117.0(10) no
C18 C19 C22 118.0(10) no
C20 C19 C22 124.0(10) no
C19 C20 C21 126.0(10) no
O5 C23 O6 119.0(10) no
O5 C23 C24 119.0(10) no
O6 C23 C24 121.0(10) no
C23 C24 C25 118.0(10) no
C23 C24 C27 116.0(10) no
C25 C24 C27 125.0(10) no
C24 C25 C26 124.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Yb O1 2.233(8) yes
Yb O3 2.347(8) yes
Yb O4 2.396(7) yes
Yb O5 2.310(8) yes
Yb O6 2.342(7) yes
Yb O7 2.295(7) yes
Yb N1 2.458(8) yes
Yb N2 2.480(9) yes
O1 C13 1.260(10) yes
O2 C13 1.220(10) yes
O3 C18 1.250(10) yes
O4 C18 1.270(10) yes
O5 C23 1.280(10) yes
O6 C23 1.250(10) yes
N1 C1 1.300(10) no
N1 C12 1.340(10) no
N2 C10 1.320(10) no
N2 C11 1.360(10) no
C1 C2 1.40(2) no
C2 C3 1.35(2) no
C3 C4 1.43(2) no
C4 C5 1.42(2) no
C4 C12 1.380(10) no
C5 C6 1.32(2) no
C6 C7 1.43(2) no
C7 C8 1.40(2) no
C7 C11 1.40(2) no
C8 C9 1.37(2) no
C9 C10 1.36(2) no
C11 C12 1.450(10) no
C13 C14 1.53(2) no
C14 C15 1.28(2) no
C14 C17 1.49(2) no
C15 C16 1.53(2) no
C18 C19 1.51(2) no
C19 C20 1.36(2) no
C19 C22 1.45(2) no
C20 C21 1.45(2) no
C23 C24 1.50(2) no
C24 C25 1.31(2) no
C24 C27 1.51(2) no
C25 C26 1.49(2) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7 H30 O2 .97 1.82 2.650(12) 141.6