#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:31:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179923 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/18/7021825.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_7021825
loop_
_publ_author_name
'Meng, Yan'
'Liu, Jun-Liang'
'Zhang, Ze-Min'
'Lin, Wei-Quan'
'Lin, Zhuo-Jia'
'Tong, Ming-Liang'
_publ_section_title
;
 Ionothermal synthesis of two oxalate-bridged lanthanide(iii) chains with
 slow magnetization relaxation by using a deep eutectic solvent.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12853
_journal_page_last               12856
_journal_paper_doi               10.1039/c3dt51816g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C7 H22 Cl2 Er N O9'
_chemical_formula_weight         502.42
_chemical_name_systematic
;
 ?
;
_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'
_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                 109.627(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0957(2)
_cell_length_b                   15.1667(3)
_cell_length_c                   12.0825(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1569.96(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4795
_diffrn_reflns_theta_full        61.17
_diffrn_reflns_theta_max         61.17
_diffrn_reflns_theta_min         4.86
_exptl_absorpt_coefficient_mu    13.435
_exptl_absorpt_correction_T_max  0.0954
_exptl_absorpt_correction_T_min  0.0321
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00223(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.791
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0284
_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)+(0.0530P)²+8.9737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2141
_reflns_number_total             2355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51816g.txt
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7021825
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
Er1 Er 0.74581(3) 0.009718(17) 0.25300(2) 0.00866(15) Uani 1 1 d .
Cl1 Cl 0.78169(12) 0.17866(7) 0.32462(9) 0.0165(3) Uani 1 1 d .
Cl2 Cl 1.29560(12) -0.56627(7) 0.37089(9) 0.0167(3) Uani 1 1 d .
O1 O 0.5895(3) -0.08304(19) 0.0989(2) 0.0135(7) Uani 1 1 d .
O1W O 0.8908(4) 0.0164(2) 0.1295(3) 0.0202(8) Uani 1 1 d .
H1WB H 0.9757 -0.0111 0.1413 0.024 Uiso 1 1 d R
H1WA H 0.8504 0.0497 0.0711 0.024 Uiso 1 1 d R
O2 O 0.4110(3) -0.09152(19) -0.0821(2) 0.0126(7) Uani 1 1 d .
O2W O 0.5101(4) 0.0119(2) 0.2861(3) 0.0158(7) Uani 1 1 d .
H2WA H 0.4804 0.0583 0.3115 0.019 Uiso 1 1 d R
H2WB H 0.4531 -0.0337 0.2727 0.019 Uiso 1 1 d R
O3 O 1.0177(4) 0.0094(2) 0.3615(3) 0.0160(7) Uani 1 1 d .
O3W O 0.7931(4) -0.1376(2) 0.2956(3) 0.0203(7) Uani 1 1 d .
H3WA H 0.8449 -0.1537 0.3646 0.024 Uiso 1 1 d R
H3WB H 0.7585 -0.1758 0.2422 0.024 Uiso 1 1 d R
O4 O 1.2028(3) 0.00751(18) 0.5392(3) 0.0108(7) Uani 1 1 d .
O4W O 1.0879(4) -0.4072(2) 0.0499(3) 0.0210(7) Uani 1 1 d .
H4WA H 1.1476 -0.4426 0.0310 0.025 Uiso 1 1 d R
O5W O 0.8912(4) -0.2312(2) 0.4902(3) 0.0205(7) Uani 1 1 d .
H5WA H 0.8397 -0.2785 0.4854 0.025 Uiso 1 1 d R
H5WB H 0.9648 -0.2190 0.5527 0.025 Uiso 1 1 d R
N1 N 0.8037(4) -0.2424(2) -0.1321(3) 0.0141(8) Uani 1 1 d U
C1 C 0.5000(4) -0.0510(3) 0.0050(3) 0.0102(9) Uani 1 1 d .
C2 C 1.0635(5) 0.0049(3) 0.4704(4) 0.0102(10) Uani 1 1 d .
C3 C 0.8751(6) -0.2185(4) -0.2237(4) 0.0248(11) Uani 1 1 d .
H3A H 0.8251 -0.1651 -0.2651 0.037 Uiso 1 1 calc R
H3B H 0.8597 -0.2671 -0.2799 0.037 Uiso 1 1 calc R
H3C H 0.9871 -0.2078 -0.1857 0.037 Uiso 1 1 calc R
C4 C 0.6301(6) -0.2538(3) -0.1921(5) 0.0242(12) Uani 1 1 d .
H4A H 0.5843 -0.1979 -0.2279 0.036 Uiso 1 1 calc R
H4B H 0.5823 -0.2719 -0.1341 0.036 Uiso 1 1 calc R
H4C H 0.6112 -0.2991 -0.2531 0.036 Uiso 1 1 calc R
C5 C 0.8296(6) -0.1704(3) -0.0442(4) 0.0231(11) Uani 1 1 d U
H5A H 0.7787 -0.1164 -0.0833 0.035 Uiso 1 1 calc R
H5B H 0.9419 -0.1598 -0.0076 0.035 Uiso 1 1 calc R
H5C H 0.7853 -0.1874 0.0162 0.035 Uiso 1 1 calc R
C6 C 0.8695(5) -0.3291(3) -0.0738(4) 0.0139(9) Uani 1 1 d .
H6A H 0.8240 -0.3419 -0.0117 0.017 Uiso 1 1 calc R
H6B H 0.8368 -0.3768 -0.1329 0.017 Uiso 1 1 calc R
C7 C 1.0467(5) -0.3299(3) -0.0194(4) 0.0220(11) Uani 1 1 d .
H7A H 1.0949 -0.3304 -0.0817 0.026 Uiso 1 1 calc R
H7B H 1.0834 -0.2769 0.0300 0.026 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 '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
O3W Er1 O1W 94.76(12) . .
O3W Er1 O2W 95.18(11) . .
O1W Er1 O2W 151.51(12) . .
O3W Er1 O3 78.04(11) . .
O1W Er1 O3 68.98(11) . .
O2W Er1 O3 139.34(11) . .
O3W Er1 O1 67.63(10) . .
O1W Er1 O1 80.87(11) . .
O2W Er1 O1 78.40(11) . .
O3 Er1 O1 131.75(10) . .
O3W Er1 O2 134.51(10) . 3_655
O1W Er1 O2 74.11(11) . 3_655
O2W Er1 O2 79.91(11) . 3_655
O3 Er1 O2 132.61(10) . 3_655
O1 Er1 O2 67.08(10) . 3_655
O3W Er1 O4 72.86(10) . 3_756
O1W Er1 O4 136.69(11) . 3_756
O2W Er1 O4 71.80(11) . 3_756
O3 Er1 O4 67.88(10) . 3_756
O1 Er1 O4 127.28(10) . 3_756
O2 Er1 O4 142.86(10) 3_655 3_756
O3W Er1 Cl1 149.31(8) . .
O1W Er1 Cl1 97.62(9) . .
O2W Er1 Cl1 87.12(8) . .
O3 Er1 Cl1 80.41(8) . .
O1 Er1 Cl1 142.13(7) . .
O2 Er1 Cl1 76.06(7) 3_655 .
O4 Er1 Cl1 78.92(7) 3_756 .
C1 O1 Er1 120.9(3) . .
Er1 O1W H1WB 123.9 . .
Er1 O1W H1WA 112.6 . .
H1WB O1W H1WA 123.5 . .
C1 O2 Er1 119.6(3) . 3_655
Er1 O2W H2WA 120.2 . .
Er1 O2W H2WB 119.9 . .
H2WA O2W H2WB 119.9 . .
C2 O3 Er1 120.0(3) . .
Er1 O3W H3WA 120.1 . .
Er1 O3W H3WB 120.1 . .
H3WA O3W H3WB 119.8 . .
C2 O4 Er1 118.9(3) . 3_756
C7 O4W H4WA 115.5 . .
H5WA O5W H5WB 120.0 . .
C4 N1 C5 108.5(4) . .
C4 N1 C3 108.4(4) . .
C5 N1 C3 110.2(4) . .
C4 N1 C6 108.0(3) . .
C5 N1 C6 111.2(4) . .
C3 N1 C6 110.5(4) . .
O2 C1 O1 127.7(4) . .
O2 C1 C1 116.2(4) . 3_655
O1 C1 C1 116.2(4) . 3_655
O3 C2 O4 127.0(4) . .
O3 C2 C2 117.1(5) . 3_756
O4 C2 C2 115.9(5) . 3_756
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 H5A 109.5 . .
N1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 N1 113.8(4) . .
C7 C6 H6A 108.8 . .
N1 C6 H6A 108.8 . .
C7 C6 H6B 108.8 . .
N1 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O4W C7 C6 107.1(4) . .
O4W C7 H7A 110.3 . .
C6 C7 H7A 110.3 . .
O4W C7 H7B 110.3 . .
C6 C7 H7B 110.3 . .
H7A C7 H7B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O3W 2.301(3) .
Er1 O1W 2.302(3) .
Er1 O2W 2.310(3) .
Er1 O3 2.378(3) .
Er1 O1 2.385(3) .
Er1 O2 2.421(3) 3_655
Er1 O4 2.409(3) 3_756
Er1 Cl1 2.6890(10) .
O1 C1 1.252(5) .
O1W H1WB 0.8474 .
O1W H1WA 0.8449 .
O2 C1 1.252(5) .
O2 Er1 2.421(3) 3_655
O2W H2WA 0.8470 .
O2W H2WB 0.8469 .
O3 C2 1.242(6) .
O3W H3WA 0.8441 .
O3W H3WB 0.8453 .
O4 C2 1.261(5) .
O4 Er1 2.409(3) 3_756
O4W C7 1.416(6) .
O4W H4WA 0.8476 .
O5W H5WA 0.8472 .
O5W H5WB 0.8443 .
N1 C4 1.510(6) .
N1 C5 1.485(6) .
N1 C3 1.503(6) .
N1 C6 1.516(6) .
C1 C1 1.551(9) 3_655
C2 C2 1.556(9) 3_756
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.523(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3W Er1 O1 C1 -176.5(3) . .
O1W Er1 O1 C1 -77.5(3) . .
O2W Er1 O1 C1 82.9(3) . .
O3 Er1 O1 C1 -128.4(3) . .
O2 Er1 O1 C1 -1.0(3) 3_655 .
O4 Er1 O1 C1 139.0(3) 3_756 .
Cl1 Er1 O1 C1 13.2(4) . .
O3W Er1 O3 C2 -79.3(3) . .
O1W Er1 O3 C2 -179.2(3) . .
O2W Er1 O3 C2 4.7(4) . .
O1 Er1 O3 C2 -124.0(3) . .
O2 Er1 O3 C2 139.6(3) 3_655 .
O4 Er1 O3 C2 -3.1(3) 3_756 .
Cl1 Er1 O3 C2 78.8(3) . .
Er1 O2 C1 O1 -179.1(3) 3_655 .
Er1 O2 C1 C1 0.5(5) 3_655 3_655
Er1 O1 C1 O2 -179.4(3) . .
Er1 O1 C1 C1 1.1(5) . 3_655
Er1 O3 C2 O4 -177.0(3) . .
Er1 O3 C2 C2 2.8(6) . 3_756
Er1 O4 C2 O3 -177.2(3) 3_756 .
Er1 O4 C2 C2 3.0(6) 3_756 3_756
C4 N1 C6 C7 174.5(4) . .
C5 N1 C6 C7 -66.6(5) . .
C3 N1 C6 C7 56.1(5) . .
N1 C6 C7 O4W 169.0(4) . .
