#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004151.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_2004151
loop_
_publ_author_name
'Lu, W.'
'Cheng, Y.'
'Dong, N.'
'Gu, J.'
'Xu, C.'
_publ_section_title
;
 Diaquabis(dichloroacetato)bis(1,10-phenanthroline)europium(III)
 Dichloroacetate and the Corresponding Erbium(III) Complex
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2295
_journal_page_last               2299
_journal_paper_doi               10.1107/S0108270195004756
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C28 H22 Cl4 Er N4 O6 , C2 H Cl2 O2'
_chemical_formula_sum            'C30 H23 Cl6 Er N4 O8'
_chemical_formula_weight         947.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 102.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.564(2)
_cell_length_b                   13.879(2)
_cell_length_c                   17.505(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.58
_cell_measurement_theta_min      10.36
_cell_volume                     3456.3(17)
_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  0.064
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6614
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.080
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.98
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.786
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.785
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4090
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          4090
_reflns_number_total             6080
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1017.cif
_cod_data_source_block           kh1017b
_cod_original_cell_volume        3456.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004151
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-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_B_iso_or_equiv
Er 0.25473(3) 0.33221(3) 0.40576(3) 2.755(8)
Cl(1) 0.5372(3) 0.1225(3) 0.4727(3) 8.1(1)
Cl(2) 0.6033(3) 0.2620(5) 0.3759(3) 9.8(1)
Cl(3) 0.0185(3) 0.0758(3) 0.3916(4) 9.5(1)
Cl(4) -0.0967(3) 0.2188(4) 0.4383(3) 11.1(1)
Cl(5) 0.2048(4) 0.8596(3) 0.4036(3) 7.3(1)
Cl(6) 0.3084(3) 0.7923(3) 0.2909(3) 9.6(1)
O(1) 0.4040(5) 0.2825(6) 0.4464(5) 3.7(2)
O(2) 0.5073(6) 0.3926(6) 0.4906(7) 6.7(3)
O(3) 0.1121(5) 0.2542(6) 0.3752(5) 3.8(2)
O(4) -0.0118(5) 0.3379(6) 0.3184(5) 4.1(3)
O(5) 0.1492(7) 0.6228(6) 0.3090(6) 5.8(2)
O(6) 0.2567(8) 0.6497(6) 0.4169(7) 6.7(3)
O(7) 0.1499(5) 0.4410(5) 0.3379(4) 3.6(2)
O(8) 0.3296(5) 0.4724(6) 0.4581(5) 3.9(2)
N(1) 0.1767(6) 0.3817(7) 0.5146(5) 3.4(2)
N(2) 0.2497(6) 0.2020(7) 0.5068(5) 3.1(2)
N(3) 0.3367(6) 0.3866(7) 0.2980(6) 3.5(2)
N(4) 0.2709(6) 0.2048(7) 0.3083(6) 3.7(2)
C(1) 0.4850(8) 0.3135(8) 0.4674(7) 3.6(3)
C(2) 0.5686(8) 0.245(1) 0.4650(8) 4.3(3)
C(3) 0.0263(8) 0.2675(8) 0.3505(6) 3.1(2)
C(4) -0.0394(8) 0.1835(9) 0.3646(8) 4.4(3)
C(5) 0.2044(8) 0.6720(9) 0.3543(7) 3.9(2)
C(6) 0.2060(9) 0.7783(8) 0.3283(7) 4.2(3)
C(7) 0.1474(9) 0.4709(9) 0.5237(8) 4.4(3)
C(8) 0.0912(9) 0.494(1) 0.5766(8) 5.0(3)
C(9) 0.0614(9) 0.423(1) 0.6169(8) 5.0(3)
C(10) 0.0918(7) 0.329(1) 0.6111(6) 4.0(2)
C(11) 0.0651(8) 0.250(1) 0.6554(7) 4.8(3)
C(12) 0.0998(8) 0.163(1) 0.6499(7) 4.7(3)
C(13) 0.1645(8) 0.1414(9) 0.6012(7) 3.7(3)
C(14) 0.2030(8) 0.0508(9) 0.5957(8) 4.2(3)
C(15) 0.2633(8) 0.0378(9) 0.5474(8) 4.3(3)
C(16) 0.2860(8) 0.1160(9) 0.5052(8) 4.1(3)
C(17) 0.1893(7) 0.2164(8) 0.5551(6) 3.2(2)
C(18) 0.1518(7) 0.3107(8) 0.5595(6) 3.1(2)
C(19) 0.3660(9) 0.475(1) 0.2901(8) 4.8(3)
C(20) 0.4236(9) 0.500(1) 0.2389(8) 5.9(3)
C(21) 0.4523(9) 0.431(1) 0.1947(7) 5.4(3)
C(22) 0.4225(8) 0.337(1) 0.1999(6) 4.3(3)
C(23) 0.4469(9) 0.261(1) 0.1533(8) 5.3(3)
C(24) 0.4123(9) 0.171(1) 0.1570(7) 5.2(3)
C(25) 0.3519(9) 0.1471(9) 0.2094(7) 4.3(3)
C(26) 0.313(1) 0.056(1) 0.2131(7) 5.1(3)
C(27) 0.252(1) 0.0419(9) 0.2619(8) 5.1(3)
C(28) 0.2338(9) 0.1168(9) 0.3085(7) 4.0(3)
C(29) 0.3285(7) 0.2213(9) 0.2576(7) 3.4(2)
C(30) 0.3636(7) 0.3168(9) 0.2531(6) 3.5(2)
H(2) 0.624 0.272 0.499 2.7
H(4) -0.104 0.187 0.318 5.6
H(6) 0.1520 0.7914 0.2987 4.1
H(7) 0.161 0.520 0.485 3.9
H(8) 0.065 0.559 0.581 3.5
H(9) 0.015 0.439 0.653 4.4
H(11) 0.023 0.272 0.697 5.0
H(12) 0.100 0.108 0.682 3.1
H(14) 0.190 0.000 0.630 2.7
H(15) 0.304 -0.016 0.548 2.8
H(16) 0.325 0.105 0.470 2.9
H(19) 0.339 0.522 0.332 4.1
H(20) 0.441 0.559 0.235 1.8
H(21) 0.496 0.453 0.164 3.5
H(23) 0.481 0.271 0.106 3.6
H(24) 0.422 0.108 0.117 4.5
H(26) 0.313 0.003 0.170 3.8
H(27) 0.227 -0.018 0.265 3.2
H(28) 0.192 0.119 0.341 3.2
H(71) 0.145 0.499 0.317 3.5
H(72) 0.083 0.437 0.332 3.0
H(81) 0.312 0.540 0.465 3.6
H(82) 0.394 0.478 0.465 3.8
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
O(1) Er O(3) 133.9(2) yes
O(1) Er O(7) 149.20(10) yes
O(1) Er O(8) 77.9(2) yes
O(1) Er N(1) 114.00(10) yes
O(1) Er N(2) 74.40(10) yes
O(1) Er N(3) 75.6(2) yes
O(1) Er N(4) 76.9(2) yes
O(3) Er O(7) 73.8(2) yes
O(3) Er O(8) 144.2(2) yes
O(3) Er N(1) 76.80(10) yes
O(3) Er N(2) 70.60(10) yes
O(3) Er N(3) 120.6(2) yes
O(3) Er N(4) 73.80(10) yes
O(7) Er O(8) 81.80(10) yes
O(7) Er N(1) 81.60(10) yes
O(7) Er N(2) 135.6(2) yes
O(7) Er N(3) 77.7(2) yes
O(7) Er N(4) 105.10(10) yes
O(8) Er N(1) 73.9(2) yes
O(8) Er N(2) 113.7(2) yes
O(8) Er N(3) 77.80(10) yes
O(8) Er N(4) 139.10(10) yes
N(1) Er N(2) 65.20(10) yes
N(1) Er N(3) 146.90(10) yes
N(1) Er N(4) 146.40(10) yes
N(2) Er N(3) 144.4(2) yes
N(2) Er N(4) 89.7(2) yes
N(3) Er N(4) 65.0(2) yes
Er O(1) C(1) 141.7(4) no
Er O(3) C(3) 143.1(3) no
Er N(1) C(7) 123.6(4) no
Er N(1) C(18) 117.5(3) no
Er N(2) C(16) 124.1(4) no
Er N(2) C(17) 116.6(3) no
Er N(3) C(19) 125.4(4) no
Er N(3) C(30) 117.2(3) no
Er N(4) C(28) 123.1(4) no
Er N(4) C(29) 119.1(4) no
O(1) C(1) O(2) 126.6(5) no
O(1) C(1) C(2) 118.9(5) no
O(2) C(1) C(2) 114.5(5) no
Cl(1) C(2) Cl(2) 108.9(3) no
Cl(1) C(2) C(1) 111.6(4) no
Cl(2) C(2) C(1) 108.8(4) no
O(3) C(3) O(4) 127.7(5) no
O(3) C(3) C(4) 115.9(5) no
O(4) C(3) C(4) 116.3(5) no
Cl(3) C(4) Cl(4) 108.7(4) no
Cl(3) C(4) C(3) 114.1(4) no
Cl(4) C(4) C(3) 108.2(4) no
O(5) C(5) O(6) 129.7(6) no
O(5) C(5) C(6) 113.1(5) no
O(6) C(5) C(6) 117.2(5) no
Cl(5) C(6) Cl(6) 110.9(3) no
Cl(5) C(6) C(5) 113.1(4) no
Cl(6) C(6) C(5) 106.4(4) no
N(1) C(7) C(8) 122.6(6) no
C(7) C(8) C(9) 119.3(6) no
C(8) C(9) C(10) 120.4(5) no
C(9) C(10) C(11) 123.2(5) no
C(9) C(10) C(18) 117.9(6) no
C(11) C(10) C(18) 118.9(8) no
C(10) C(11) C(12) 120.4(5) no
C(11) C(12) C(13) 122.7(6) no
C(12) C(13) C(14) 123.6(6) no
C(12) C(13) C(17) 118.3(5) no
C(14) C(13) C(17) 118.1(5) no
C(13) C(14) C(15) 119.3(6) no
C(14) C(15) C(16) 119.2(5) no
N(2) C(16) C(15) 123.8(5) no
N(2) C(17) C(13) 121.9(5) no
N(2) C(17) C(18) 118.4(5) no
C(13) C(17) C(18) 119.7(5) no
N(1) C(18) C(10) 121.3(5) no
N(1) C(18) C(17) 118.7(4) no
C(10) C(18) C(17) 120.0(5) no
N(3) C(19) C(20) 123.4(6) no
C(19) C(20) C(21) 119.8(6) no
C(20) C(21) C(22) 119.2(8) no
C(21) C(22) C(23) 122.8(6) no
C(21) C(22) C(30) 117.9(6) no
C(23) C(22) C(30) 119.3(6) no
C(22) C(23) C(24) 120.9(6) no
C(23) C(24) C(25) 121.9(6) no
C(24) C(25) C(26) 123.5(6) no
C(24) C(25) C(29) 118.0(6) no
C(26) C(25) C(29) 118.4(6) no
C(25) C(26) C(27) 119.2(6) no
C(26) C(27) C(28) 119.4(6) no
N(4) C(28) C(27) 123.8(6) no
N(4) C(29) C(25) 121.7(5) no
N(4) C(29) C(30) 117.9(5) no
C(25) C(29) C(30) 120.4(5) no
N(3) C(30) C(22) 122.1(5) no
N(3) C(30) C(29) 118.6(5) no
C(22) C(30) C(29) 119.3(6) no
C(7) N(1) C(18) 118.2(5) no
C(16) N(2) C(17) 117.8(5) no
C(19) N(3) C(30) 117.6(5) no
C(28) N(4) C(29) 117.4(5) no
Cl(1) C(2) H(2) 120.9(5) no
Cl(2) C(2) H(2) 97.84(4) no
C(1) C(2) H(2) 107.6(5) no
Cl(3) C(4) H(4) 121.8(4) no
Cl(4) C(4) H(4) 94.0(3) no
C(3) C(4) H(4) 107.6(5) no
Cl(5) C(6) H(6) 99.4(5) no
Cl(6) C(6) H(6) 119.2(5) no
C(5) C(6) H(6) 108.1(5) no
N(1) C(7) H(7) 115.2(5) no
C(8) C(7) H(7) 121.7(6) no
C(7) C(8) H(8) 122.8(7) no
C(9) C(8) H(8) 117.4(6) no
C(8) C(9) H(9) 119.9(6) no
C(10) C(9) H(9) 119.7(6) no
C(10) C(11) H(11) 113.8(6) no
C(12) C(11) H(11) 125.4(6) no
C(11) C(12) H(12) 129.7(6) no
C(13) C(12) H(12) 106.4(8) no
C(13) C(14) H(14) 118.7(6) no
C(15) C(14) H(14) 121.9(6) no
C(14) C(15) H(15) 125.8(6) no
C(16) C(15) H(15) 113.3(6) no
N(2) C(16) H(16) 118.5(6) no
C(15) C(16) H(16) 117.5(6) no
N(3) C(19) H(19) 107.8(5) no
C(20) C(19) H(19) 128.7(6) no
C(19) C(20) H(20) 120.3(8) no
C(21) C(20) H(20) 119.9(7) no
C(20) C(21) H(21) 114.5(7) no
C(22) C(21) H(21) 126.1(8) no
C(22) C(23) H(23) 123.7(7) no
C(24) C(23) H(23) 114.2(7) no
C(23) C(24) H(24) 125.2(6) no
C(25) C(24) H(24) 112.6(7) no
C(25) C(26) H(26) 122.0(8) no
C(27) C(26) H(26) 116.7(7) no
C(26) C(27) H(27) 119.5(7) no
C(28) C(27) H(27) 120.9(7) no
N(4) C(28) H(28) 107.1(5) no
C(27) C(28) H(28) 129.0(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Er O(1) 2.245(6) yes
Er O(3) 2.301(6) yes
Er O(7) 2.289(7) yes
Er O(8) 2.318(7) yes
Er N(1) 2.514(7) yes
Er N(2) 2.540(8) yes
Er N(3) 2.553(7) yes
Er N(4) 2.501(9) yes
O(1) C(1) 1.235(6) no
O(2) C(1) 1.190(6) no
O(3) C(3) 1.246(6) no
O(4) C(3) 1.202(6) no
O(5) C(5) 1.212(6) no
O(6) C(5) 1.233(6) no
N(1) C(7) 1.328(7) no
N(1) C(18) 1.357(6) no
N(2) C(16) 1.307(6) no
N(2) C(17) 1.358(6) no
N(3) C(19) 1.315(7) no
N(3) C(30) 1.356(7) no
N(4) C(28) 1.336(6) no
N(4) C(29) 1.365(6) no
C(1) C(2) 1.551(7) no
C(2) Cl(1) 1.772(6) no
C(2) Cl(2) 1.755(6) no
C(3) C(4) 1.560(7) no
C(4) Cl(3) 1.730(6) no
C(4) Cl(4) 1.751(6) no
C(5) C(6) 1.545(8) no
C(6) Cl(5) 1.738(6) no
C(6) Cl(6) 1.762(6) no
C(7) C(8) 1.397(8) no
C(8) C(9) 1.329(9) no
C(9) C(10) 1.389(8) no
C(10) C(11) 1.440(8) no
C(10) C(18) 1.409(6) no
C(11) C(12) 1.330(9) no
C(12) C(13) 1.430(8) no
C(13) C(14) 1.388(8) no
C(13) C(17) 1.410(9) no
C(14) C(15) 1.354(8) no
C(15) C(16) 1.392(8) no
C(17) C(18) 1.426(7) no
C(19) C(20) 1.395(8) no
C(20) C(21) 1.349(9) no
C(21) C(22) 1.387(9) no
C(22) C(23) 1.426(9) no
C(22) C(30) 1.422(7) no
C(23) C(24) 1.348(9) no
C(24) C(25) 1.439(8) no
C(25) C(26) 1.389(9) no
C(25) C(29) 1.418(8) no
C(26) C(27) 1.367(9) no
C(27) C(28) 1.382(8) no
C(29) C(30) 1.428(7) no
C(2) H(2) 0.971(6) no
C(4) H(4) 1.115(6) no
C(6) H(6) 0.863(6) no
C(7) H(7) 1.008(6) no
C(8) H(8) 0.989(6) no
C(9) H(9) 1.037(6) no
C(11) H(11) 1.087(6) no
C(12) H(12) 0.950(6) no
C(14) H(14) 0.968(6) no
C(15) H(15) 0.945(6) no
C(16) H(16) 0.935(6) no
C(19) H(19) 1.111(7) no
C(20) H(20) 0.866(7) no
C(21) H(21) 0.967(6) no
C(23) H(23) 1.060(6) no
C(24) H(24) 1.152(7) no
C(26) H(26) 1.054(6) no
C(27) H(27) 0.911(6) no
C(28) H(28) 0.914(6) no
O(7) H(71) 0.884(3) no
O(7) H(72) 0.963(3) no
O(8) H(81) 0.990(3) no
O(8) H(82) 0.920(3) no
