#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:08:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180062 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/08/7050820.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050820
loop_
_publ_author_name
'Lu, Wen-Jie'
'Zhang, Lin-Ping'
'Song, Hai-Bin'
'Wang, Quan-Ming'
'Mak, Thomas C. W.'
_publ_section_title
;
 Novel lanthanide(iii) coordination networks based on
 1,2-bis(4-pyridyl)ethane-N,N'-dioxide and
 trans-1,2-bis(4-pyridyl)ethene-N,N'-dioxid
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              775
_journal_page_last               781
_journal_paper_doi               10.1039/b111660f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C18 H23 Er N6 O13'
_chemical_formula_weight         698.68
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.797(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3115(17)
_cell_length_b                   15.243(3)
_cell_length_c                   19.580(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2471.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1223
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16642
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    3.473
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                3023
_reflns_number_total             5963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111660f.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2472.0(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7050820
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.43118(5) 0.62442(3) 0.762118(19) 0.03768(14) Uani 1 1 d . . .
O1 O -0.1629(8) 0.0112(4) 0.2917(3) 0.0516(17) Uani 1 1 d . . .
N1 N -0.0861(9) 0.0695(5) 0.3330(4) 0.0420(18) Uani 1 1 d . . .
O2 O 0.3349(10) 0.5890(5) 0.6546(3) 0.074(2) Uani 1 1 d . . .
N2 N 0.2679(9) 0.5256(5) 0.6163(4) 0.048(2) Uani 1 1 d . . .
O3 O 0.3806(8) 0.7651(4) 0.7272(3) 0.0568(18) Uani 1 1 d . . .
N3 N 0.4377(9) 0.8122(5) 0.6773(4) 0.0428(18) Uani 1 1 d . . .
C1 C -0.0801(12) 0.0593(6) 0.4005(5) 0.054(3) Uani 1 1 d . . .
H1A H -0.1283 0.0108 0.4192 0.065 Uiso 1 1 calc R . .
C2 C -0.0005(13) 0.1221(7) 0.4436(5) 0.064(3) Uani 1 1 d . . .
H2A H 0.0060 0.1131 0.4908 0.077 Uiso 1 1 calc R . .
C3 C 0.0672(13) 0.1956(7) 0.4191(5) 0.058(3) Uani 1 1 d . . .
C4 C 0.0541(13) 0.2041(6) 0.3475(5) 0.062(3) Uani 1 1 d . . .
H4A H 0.0985 0.2528 0.3275 0.075 Uiso 1 1 calc R . .
C5 C -0.0234(12) 0.1412(6) 0.3065(5) 0.056(3) Uani 1 1 d . . .
H5A H -0.0324 0.1489 0.2592 0.067 Uiso 1 1 calc R . .
C6 C 0.1540(13) 0.2622(7) 0.4664(6) 0.069(3) Uani 1 1 d . . .
H6A H 0.1976 0.2336 0.5082 0.082 Uiso 1 1 calc R . .
H6B H 0.2430 0.2879 0.4443 0.082 Uiso 1 1 calc R . .
C7 C 0.0383(13) 0.3324(7) 0.4832(6) 0.071(3) Uani 1 1 d . . .
H7A H -0.0511 0.3067 0.5049 0.085 Uiso 1 1 calc R . .
H7B H -0.0045 0.3614 0.4414 0.085 Uiso 1 1 calc R . .
C8 C 0.1786(13) 0.4643(7) 0.6420(5) 0.067(3) Uani 1 1 d . . .
H8A H 0.1656 0.4638 0.6888 0.081 Uiso 1 1 calc R . .
C9 C 0.1050(13) 0.4015(7) 0.6006(5) 0.065(3) Uani 1 1 d . . .
H9A H 0.0401 0.3596 0.6192 0.078 Uiso 1 1 calc R . .
C10 C 0.1256(14) 0.3995(7) 0.5315(5) 0.067(3) Uani 1 1 d . . .
C11 C 0.2236(16) 0.4635(8) 0.5084(5) 0.080(4) Uani 1 1 d . . .
H11A H 0.2428 0.4638 0.4622 0.096 Uiso 1 1 calc R . .
C12 C 0.2924(13) 0.5252(7) 0.5492(5) 0.063(3) Uani 1 1 d . . .
H12A H 0.3571 0.5679 0.5314 0.075 Uiso 1 1 calc R . .
C13 C 0.4142(12) 0.7862(6) 0.6124(5) 0.057(3) Uani 1 1 d . . .
H13A H 0.3641 0.7326 0.6023 0.069 Uiso 1 1 calc R . .
C14 C 0.4619(12) 0.8365(7) 0.5604(5) 0.056(3) Uani 1 1 d . . .
H14A H 0.4458 0.8166 0.5154 0.067 Uiso 1 1 calc R . .
C15 C 0.5349(10) 0.9179(6) 0.5741(5) 0.044(2) Uani 1 1 d . . .
C16 C 0.5642(12) 0.9399(7) 0.6424(5) 0.055(3) Uani 1 1 d . . .
H16A H 0.6177 0.9921 0.6541 0.066 Uiso 1 1 calc R . .
C17 C 0.5164(12) 0.8871(6) 0.6930(5) 0.054(3) Uani 1 1 d . . .
H17A H 0.5386 0.9032 0.7386 0.065 Uiso 1 1 calc R . .
C18 C 0.5751(11) 0.9762(6) 0.5157(5) 0.052(2) Uani 1 1 d . . .
H18A H 0.6206 0.9410 0.4809 0.062 Uiso 1 1 calc R . .
H18B H 0.6555 1.0189 0.5324 0.062 Uiso 1 1 calc R . .
N4 N 0.1500(14) 0.6549(6) 0.8303(5) 0.068(3) Uani 1 1 d . . .
O4 O 0.2902(10) 0.6653(5) 0.8606(4) 0.070(2) Uani 1 1 d . . .
O5 O 0.1407(8) 0.6405(5) 0.7706(4) 0.069(2) Uani 1 1 d . . .
O6 O 0.0306(12) 0.6647(7) 0.8630(6) 0.129(4) Uani 1 1 d . . .
N5 N 0.6497(10) 0.6681(7) 0.8789(5) 0.061(2) Uani 1 1 d . . .
O7 O 0.6084(9) 0.7246(5) 0.8324(4) 0.070(2) Uani 1 1 d . . .
O8 O 0.6048(9) 0.5911(5) 0.8661(4) 0.074(2) Uani 1 1 d . . .
O9 O 0.7233(10) 0.6904(6) 0.9327(4) 0.097(3) Uani 1 1 d . . .
N6 N 0.7149(12) 0.5763(6) 0.6966(4) 0.058(2) Uani 1 1 d . . .
O10 O 0.6419(10) 0.5236(5) 0.7334(4) 0.080(2) Uani 1 1 d . . .
O11 O 0.6576(8) 0.6557(4) 0.6938(4) 0.064(2) Uani 1 1 d . . .
O12 O 0.8320(10) 0.5560(6) 0.6678(4) 0.091(3) Uani 1 1 d . . .
O1W O 0.408(2) 0.6264(11) 0.3850(8) 0.099(6) Uani 0.50 1 d P . .
O2W O 0.395(3) 0.6575(11) 0.4381(9) 0.112(7) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Er1 O3 84.4(3) . . ?
O2 Er1 O1 85.3(2) . 4_666 ?
O3 Er1 O1 149.6(2) . 4_666 ?
O2 Er1 O4 130.4(3) . . ?
O3 Er1 O4 84.7(2) . . ?
O1 Er1 O4 80.4(2) 4_666 . ?
O2 Er1 O10 80.7(3) . . ?
O3 Er1 O10 130.1(2) . . ?
O1 Er1 O10 75.9(2) 4_666 . ?
O4 Er1 O10 138.9(3) . . ?
O2 Er1 O11 76.4(3) . . ?
O3 Er1 O11 77.5(2) . . ?
O1 Er1 O11 127.3(2) 4_666 . ?
O4 Er1 O11 146.3(3) . . ?
O10 Er1 O11 52.7(2) . . ?
O2 Er1 O5 79.2(3) . . ?
O3 Er1 O5 76.6(2) . . ?
O1 Er1 O5 73.4(2) 4_666 . ?
O4 Er1 O5 51.2(3) . . ?
O10 Er1 O5 144.4(3) . . ?
O11 Er1 O5 145.8(2) . . ?
O2 Er1 O8 149.9(3) . . ?
O3 Er1 O8 121.7(3) . . ?
O1 Er1 O8 78.1(2) 4_666 . ?
O4 Er1 O8 71.5(3) . . ?
O10 Er1 O8 71.1(3) . . ?
O11 Er1 O8 93.9(3) . . ?
O5 Er1 O8 118.7(3) . . ?
O2 Er1 O7 145.1(2) . . ?
O3 Er1 O7 70.8(2) . . ?
O1 Er1 O7 128.1(2) 4_666 . ?
O4 Er1 O7 72.6(3) . . ?
O10 Er1 O7 96.5(3) . . ?
O11 Er1 O7 74.5(2) . . ?
O5 Er1 O7 116.6(3) . . ?
O8 Er1 O7 51.7(2) . . ?
O2 Er1 N4 103.8(3) . . ?
O3 Er1 N4 81.3(2) . . ?
O1 Er1 N4 73.5(2) 4_666 . ?
O4 Er1 N4 26.6(2) . . ?
O10 Er1 N4 148.6(3) . . ?
O11 Er1 N4 158.7(2) . . ?
O5 Er1 N4 24.7(2) . . ?
O8 Er1 N4 95.4(3) . . ?
O7 Er1 N4 96.5(3) . . ?
O2 Er1 N6 76.2(3) . . ?
O3 Er1 N6 104.1(3) . . ?
O1 Er1 N6 101.1(2) 4_666 . ?
O4 Er1 N6 153.1(3) . . ?
O10 Er1 N6 26.0(2) . . ?
O11 Er1 N6 26.8(2) . . ?
O5 Er1 N6 155.2(3) . . ?
O8 Er1 N6 82.5(3) . . ?
O7 Er1 N6 86.2(2) . . ?
N4 Er1 N6 174.5(3) . . ?
O2 Er1 N5 161.6(3) . . ?
O3 Er1 N5 96.3(3) . . ?
O1 Er1 N5 102.3(3) 4_666 . ?
O4 Er1 N5 67.8(3) . . ?
O10 Er1 N5 84.9(3) . . ?
O11 Er1 N5 85.7(2) . . ?
O5 Er1 N5 118.9(3) . . ?
O8 Er1 N5 25.6(2) . . ?
O7 Er1 N5 26.3(2) . . ?
N4 Er1 N5 94.5(3) . . ?
N6 Er1 N5 85.8(2) . . ?
N1 O1 Er1 126.7(5) . 4_565 ?
C1 N1 O1 120.2(8) . . ?
C1 N1 C5 120.0(8) . . ?
O1 N1 C5 119.6(7) . . ?
N2 O2 Er1 143.8(6) . . ?
O2 N2 C8 121.9(8) . . ?
O2 N2 C12 117.8(8) . . ?
C8 N2 C12 120.3(9) . . ?
N3 O3 Er1 131.3(5) . . ?
C13 N3 O3 120.5(8) . . ?
C13 N3 C17 120.1(8) . . ?
O3 N3 C17 119.3(7) . . ?
N1 C1 C2 119.7(9) . . ?
C3 C2 C1 122.5(9) . . ?
C2 C3 C4 115.5(9) . . ?
C2 C3 C6 121.8(10) . . ?
C4 C3 C6 122.8(10) . . ?
C5 C4 C3 120.8(9) . . ?
N1 C5 C4 121.5(9) . . ?
C7 C6 C3 109.4(9) . . ?
C6 C7 C10 109.4(9) . . ?
N2 C8 C9 120.5(10) . . ?
C8 C9 C10 120.9(10) . . ?
C11 C10 C9 115.7(10) . . ?
C11 C10 C7 122.2(10) . . ?
C9 C10 C7 122.0(11) . . ?
C12 C11 C10 122.7(10) . . ?
C11 C12 N2 119.8(10) . . ?
N3 C13 C14 121.3(9) . . ?
C13 C14 C15 120.4(9) . . ?
C16 C15 C14 116.1(9) . . ?
C16 C15 C18 123.9(9) . . ?
C14 C15 C18 119.9(9) . . ?
C17 C16 C15 121.5(9) . . ?
N3 C17 C16 120.3(9) . . ?
C15 C18 C18 111.2(9) . 3_676 ?
O5 N4 O6 123.0(12) . . ?
O5 N4 O4 117.6(10) . . ?
O6 N4 O4 119.3(11) . . ?
O5 N4 Er1 59.5(6) . . ?
O6 N4 Er1 176.2(9) . . ?
O4 N4 Er1 58.6(5) . . ?
N4 O4 Er1 94.8(6) . . ?
N4 O5 Er1 95.9(7) . . ?
O9 N5 O8 123.6(11) . . ?
O9 N5 O7 120.7(10) . . ?
O8 N5 O7 115.6(9) . . ?
O9 N5 Er1 170.9(7) . . ?
O8 N5 Er1 57.7(5) . . ?
O7 N5 Er1 58.4(5) . . ?
N5 O7 Er1 95.3(6) . . ?
N5 O8 Er1 96.7(6) . . ?
O12 N6 O10 123.2(10) . . ?
O12 N6 O11 121.8(10) . . ?
O10 N6 O11 115.0(8) . . ?
O12 N6 Er1 178.6(7) . . ?
O10 N6 Er1 57.2(5) . . ?
O11 N6 Er1 57.9(5) . . ?
N6 O10 Er1 96.8(6) . . ?
N6 O11 Er1 95.3(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O2 2.254(6) . ?
Er1 O3 2.278(6) . ?
Er1 O1 2.302(6) 4_666 ?
Er1 O4 2.419(6) . ?
Er1 O10 2.431(7) . ?
Er1 O11 2.445(7) . ?
Er1 O5 2.446(7) . ?
Er1 O8 2.448(7) . ?
Er1 O7 2.461(7) . ?
Er1 N4 2.825(11) . ?
Er1 N6 2.872(10) . ?
Er1 N5 2.876(9) . ?
O1 N1 1.328(8) . ?
O1 Er1 2.302(6) 4_565 ?
N1 C1 1.328(11) . ?
N1 C5 1.335(11) . ?
O2 N2 1.317(9) . ?
N2 C8 1.320(12) . ?
N2 C12 1.347(11) . ?
O3 N3 1.331(8) . ?
N3 C13 1.331(11) . ?
N3 C17 1.340(11) . ?
C1 C2 1.405(13) . ?
C2 C3 1.358(13) . ?
C3 C4 1.404(13) . ?
C3 C6 1.516(13) . ?
C4 C5 1.375(13) . ?
C6 C7 1.493(13) . ?
C7 C10 1.534(13) . ?
C8 C9 1.366(13) . ?
C9 C10 1.377(13) . ?
C10 C11 1.373(14) . ?
C11 C12 1.333(13) . ?
C13 C14 1.360(12) . ?
C14 C15 1.397(13) . ?
C15 C16 1.381(12) . ?
C15 C18 1.506(12) . ?
C16 C17 1.361(12) . ?
C18 C18 1.529(17) 3_676 ?
N4 O5 1.186(10) . ?
N4 O6 1.234(11) . ?
N4 O4 1.272(11) . ?
N5 O9 1.221(10) . ?
N5 O8 1.250(10) . ?
N5 O7 1.279(10) . ?
N6 O12 1.206(10) . ?
N6 O10 1.267(10) . ?
N6 O11 1.300(10) . ?
O1W O2W 1.155(19) . ?
