#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179873 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/69/7016921.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_7016921
loop_
_publ_author_name
'Yang, Xiaoping'
'Lam, Daniel'
'Chan, Christopher'
'Stanley, Julie M.'
'Jones, Richard A.'
'Holliday, Bradley J.'
'Wong, Wai-Kwok'
_publ_section_title
;
 Construction of 1-D 4f and 3d-4f coordination polymers with flexible
 Schiff base ligands.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9795
_journal_page_last               9801
_journal_paper_doi               10.1039/c1dt11036e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '2(C16 H20 Er N O8), 2(C H3 O0.50), 2(O)'
_chemical_formula_sum            'C34 H46 Er2 N2 O19'
_chemical_formula_weight         1121.25
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.873(5)
_cell_angle_beta                 91.001(5)
_cell_angle_gamma                98.201(3)
_cell_formula_units_Z            1
_cell_length_a                   8.788(5)
_cell_length_b                   11.889(4)
_cell_length_c                   13.115(5)
_cell_measurement_reflns_used    2924
_cell_measurement_temperature    223(1)
_cell_measurement_theta_max      31.7435
_cell_measurement_theta_min      1.6349
_cell_volume                     1288.1(10)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      223(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            11268
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    3.298
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.512
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       0.0118(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0721
_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)+(0.1131P)²+4.8786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2330
_reflns_number_gt                3620
_reflns_number_total             4529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11036e.txt
_cod_data_source_block           complex-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016921
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.43321(7) 0.83704(5) 0.90474(5) 0.0372(3) Uani 1 1 d .
O1 O 1.5428(11) 0.6932(8) 0.7315(7) 0.043(2) Uani 1 1 d .
O2 O 1.4002(10) 0.6335(7) 0.8852(7) 0.037(2) Uani 1 1 d .
O3 O 1.1529(11) 0.7788(9) 0.9042(9) 0.051(3) Uani 1 1 d .
O4 O 1.2508(12) 0.7978(11) 0.7513(9) 0.060(3) Uani 1 1 d .
O5 O 1.5732(11) 0.9553(8) 0.8182(8) 0.046(2) Uani 1 1 d .
O6 O 1.6115(13) 1.1496(9) 0.9166(7) 0.050(3) Uani 1 1 d .
O7 O 1.3427(11) 1.0155(8) 0.9670(8) 0.043(2) Uani 1 1 d .
O8 O 1.3193(10) 1.2028(9) 1.0435(8) 0.045(2) Uani 1 1 d .
N1 N 1.2893(11) 0.4779(10) 0.9748(9) 0.038(3) Uani 1 1 d .
C1 C 1.582(2) 0.7173(16) 0.6333(13) 0.063(5) Uani 1 1 d .
H1B H 1.5237 0.6574 0.5737 0.094 Uiso 1 1 calc R
H1C H 1.6902 0.7158 0.6244 0.094 Uiso 1 1 calc R
H1D H 1.5589 0.7946 0.6362 0.094 Uiso 1 1 calc R
C2 C 1.5433(15) 0.5827(13) 0.7338(11) 0.042(3) Uani 1 1 d .
C3 C 1.6128(17) 0.4897(12) 0.6605(13) 0.048(4) Uani 1 1 d .
H3A H 1.6661 0.5064 0.6049 0.058 Uiso 1 1 calc R
C4 C 1.603(2) 0.3785(18) 0.6701(14) 0.074(5) Uani 1 1 d .
H4A H 1.6506 0.3215 0.6217 0.088 Uiso 1 1 calc R
C5 C 1.5207(19) 0.3470(15) 0.7525(13) 0.058(4) Uani 1 1 d .
H5A H 1.5137 0.2705 0.7586 0.070 Uiso 1 1 calc R
C6 C 1.4496(14) 0.4371(11) 0.8256(9) 0.030(3) Uani 1 1 d .
C7 C 1.4621(13) 0.5522(12) 0.8186(10) 0.035(3) Uani 1 1 d .
C8 C 1.3596(16) 0.4070(12) 0.9060(12) 0.044(3) Uani 1 1 d .
H8A H 1.3521 0.3289 0.9081 0.053 Uiso 1 1 calc R
C9 C 1.1838(16) 0.4468(14) 1.0497(14) 0.051(4) Uani 1 1 d .
H9A H 1.2053 0.5059 1.1201 0.062 Uiso 1 1 calc R
H9B H 1.1974 0.3695 1.0558 0.062 Uiso 1 1 calc R
C10 C 1.0177(17) 0.4423(15) 1.0086(15) 0.059(4) Uani 1 1 d .
H10A H 0.9484 0.4225 1.0595 0.088 Uiso 1 1 calc R
H10B H 0.9959 0.3781 0.9410 0.088 Uiso 1 1 calc R
C11 C 0.970(2) 0.743(2) 0.7542(18) 0.088(7) Uani 1 1 d .
H11A H 0.9454 0.6584 0.7193 0.133 Uiso 1 1 calc R
H11B H 0.9605 0.7845 0.7025 0.133 Uiso 1 1 calc R
H11C H 0.8997 0.7674 0.8093 0.133 Uiso 1 1 calc R
C12 C 1.1318(19) 0.7731(15) 0.8036(14) 0.056(4) Uani 1 1 d .
C13 C 1.7413(19) 1.0892(16) 0.7533(13) 0.059(4) Uani 1 1 d .
H13A H 1.7471 1.0168 0.6962 0.089 Uiso 1 1 calc R
H13B H 1.8420 1.1223 0.7880 0.089 Uiso 1 1 calc R
H13C H 1.7036 1.1457 0.7244 0.089 Uiso 1 1 calc R
C14 C 1.6303(15) 1.0612(12) 0.8361(11) 0.037(3) Uani 1 1 d .
C15 C 1.1139(18) 1.0836(16) 0.9136(15) 0.064(5) Uani 1 1 d .
H15A H 1.0716 1.1569 0.9326 0.096 Uiso 1 1 calc R
H15B H 1.0421 1.0219 0.9273 0.096 Uiso 1 1 calc R
H15C H 1.1333 1.0605 0.8387 0.096 Uiso 1 1 calc R
C16 C 1.2681(15) 1.1023(12) 0.9819(11) 0.035(3) Uani 1 1 d .
O9 O 1.800(3) 0.191(2) 0.4547(19) 0.071(7) Uani 0.50 1 d PDU
H9C H 1.7843 0.1995 0.3957 0.107 Uiso 0.50 1 calc PR
C17 C 1.702(5) -0.036(4) 0.378(4) 0.092(13) Uani 0.50 1 d PDU
H17A H 1.7301 -0.1122 0.3717 0.138 Uiso 0.50 1 calc PR
H17B H 1.6850 -0.0292 0.3072 0.138 Uiso 0.50 1 calc PR
H17C H 1.6085 -0.0273 0.4147 0.138 Uiso 0.50 1 calc PR
C18 C 1.829(6) 0.062(3) 0.440(5) 0.13(2) Uani 0.50 1 d PDU
H18A H 1.9236 0.0509 0.4031 0.156 Uiso 0.50 1 calc PR
H18B H 1.8462 0.0538 0.5102 0.156 Uiso 0.50 1 calc PR
O1W O 1.068(5) 0.419(4) 0.518(4) 0.152(16) Uani 0.50 1 d PU
O1W' O 1.129(6) 0.388(5) 0.626(4) 0.177(19) Uani 0.50 1 d PU
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
O7 Er1 O5 76.7(3) . .
O7 Er1 O2 148.1(3) . .
O5 Er1 O2 133.8(3) . .
O7 Er1 O6 77.4(3) . 2_877
O5 Er1 O6 135.9(4) . 2_877
O2 Er1 O6 82.0(3) . 2_877
O7 Er1 O8 125.8(3) . 2_877
O5 Er1 O8 85.3(3) . 2_877
O2 Er1 O8 74.0(3) . 2_877
O6 Er1 O8 81.8(4) 2_877 2_877
O7 Er1 O4 84.9(4) . .
O5 Er1 O4 82.1(4) . .
O2 Er1 O4 90.1(4) . .
O6 Er1 O4 129.9(4) 2_877 .
O8 Er1 O4 142.8(4) 2_877 .
O7 Er1 O3 76.0(3) . .
O5 Er1 O3 130.3(4) . .
O2 Er1 O3 75.4(3) . .
O6 Er1 O3 75.4(4) 2_877 .
O8 Er1 O3 143.9(3) 2_877 .
O4 Er1 O3 54.9(4) . .
O7 Er1 O7 74.6(4) . 2_877
O5 Er1 O7 69.0(3) . 2_877
O2 Er1 O7 120.4(3) . 2_877
O6 Er1 O7 70.1(3) 2_877 2_877
O8 Er1 O7 51.2(3) 2_877 2_877
O4 Er1 O7 147.6(4) . 2_877
O3 Er1 O7 138.5(3) . 2_877
O7 Er1 O1 142.6(3) . .
O5 Er1 O1 71.9(3) . .
O2 Er1 O1 62.6(3) . .
O6 Er1 O1 140.0(3) 2_877 .
O8 Er1 O1 71.5(3) 2_877 .
O4 Er1 O1 71.3(3) . .
O3 Er1 O1 110.1(3) . .
O7 Er1 O1 111.1(3) 2_877 .
O7 Er1 C12 79.3(4) . .
O5 Er1 C12 106.7(5) . .
O2 Er1 C12 81.8(4) . .
O6 Er1 C12 102.7(5) 2_877 .
O8 Er1 C12 154.6(4) 2_877 .
O4 Er1 C12 27.4(4) . .
O3 Er1 C12 27.5(4) . .
O7 Er1 C12 153.9(4) 2_877 .
O1 Er1 C12 90.7(4) . .
O7 Er1 C16 100.7(4) . 2_877
O5 Er1 C16 76.6(4) . 2_877
O2 Er1 C16 96.6(3) . 2_877
O6 Er1 C16 74.0(4) 2_877 2_877
O8 Er1 C16 25.1(3) 2_877 2_877
O4 Er1 C16 156.0(4) . 2_877
O3 Er1 C16 149.1(4) . 2_877
O7 Er1 C16 26.1(3) 2_877 2_877
O1 Er1 C16 91.3(3) . 2_877
C12 Er1 C16 176.5(4) . 2_877
O7 Er1 Er1 40.3(2) . 2_877
O5 Er1 Er1 68.0(2) . 2_877
O2 Er1 Er1 146.7(2) . 2_877
O6 Er1 Er1 69.2(2) 2_877 2_877
O8 Er1 Er1 85.5(2) 2_877 2_877
O4 Er1 Er1 120.9(3) . 2_877
O3 Er1 Er1 111.1(3) . 2_877
O7 Er1 Er1 34.4(2) 2_877 2_877
O1 Er1 Er1 135.0(2) . 2_877
C12 Er1 Er1 119.6(3) . 2_877
C16 Er1 Er1 60.4(3) 2_877 2_877
C2 O1 C1 117.2(11) . .
C2 O1 Er1 114.4(8) . .
C1 O1 Er1 128.0(9) . .
C7 O2 Er1 127.7(8) . .
C12 O3 Er1 92.4(9) . .
C12 O4 Er1 93.5(9) . .
C14 O5 Er1 138.8(9) . .
C14 O6 Er1 131.5(8) . 2_877
C16 O7 Er1 165.8(9) . .
C16 O7 Er1 88.3(8) . 2_877
Er1 O7 Er1 105.4(4) . 2_877
C16 O8 Er1 98.7(8) . 2_877
C8 N1 C9 126.5(13) . .
O1 C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C1 H1D 109.5 . .
H1B C1 H1D 109.5 . .
H1C C1 H1D 109.5 . .
O1 C2 C3 127.6(13) . .
O1 C2 C7 115.6(11) . .
C3 C2 C7 116.8(13) . .
C4 C3 C2 122.0(14) . .
C4 C3 H3A 119.0 . .
C2 C3 H3A 119.0 . .
C3 C4 C5 121.5(15) . .
C3 C4 H4A 119.2 . .
C5 C4 H4A 119.2 . .
C4 C5 C6 117.6(14) . .
C4 C5 H5A 121.2 . .
C6 C5 H5A 121.2 . .
C7 C6 C5 121.6(12) . .
C7 C6 C8 119.2(11) . .
C5 C6 C8 119.1(12) . .
O2 C7 C6 121.6(12) . .
O2 C7 C2 118.0(12) . .
C6 C7 C2 120.4(11) . .
N1 C8 C6 125.4(12) . .
N1 C8 H8A 117.3 . .
C6 C8 H8A 117.3 . .
N1 C9 C10 109.1(12) . .
N1 C9 H9A 109.9 . .
C10 C9 H9A 109.9 . .
N1 C9 H9B 109.9 . .
C10 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
C9 C10 C10 115.2(17) . 2_767
C9 C10 H10A 108.5 . .
C10 C10 H10A 108.5 2_767 .
C9 C10 H10B 108.5 . .
C10 C10 H10B 108.5 2_767 .
H10A C10 H10B 107.5 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O3 C12 O4 119.2(13) . .
O3 C12 C11 118.1(16) . .
O4 C12 C11 122.6(16) . .
O3 C12 Er1 60.1(7) . .
O4 C12 Er1 59.0(8) . .
C11 C12 Er1 177.5(13) . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O5 C14 O6 127.1(13) . .
O5 C14 C13 116.5(13) . .
O6 C14 C13 116.3(12) . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O8 C16 O7 121.7(12) . .
O8 C16 C15 119.3(12) . .
O7 C16 C15 118.8(13) . .
O8 C16 Er1 56.2(7) . 2_877
O7 C16 Er1 65.6(7) . 2_877
C15 C16 Er1 172.0(11) . 2_877
C18 O9 H9C 109.5 . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C17 C18 O9 115(3) . .
C17 C18 H18A 108.5 . .
O9 C18 H18A 108.5 . .
C17 C18 H18B 108.5 . .
O9 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O7 2.289(9) .
Er1 O5 2.304(9) .
Er1 O2 2.329(8) .
Er1 O6 2.343(9) 2_877
Er1 O8 2.420(9) 2_877
Er1 O4 2.436(10) .
Er1 O3 2.461(10) .
Er1 O7 2.622(10) 2_877
Er1 O1 2.678(9) .
Er1 C12 2.835(16) .
Er1 C16 2.878(13) 2_877
Er1 Er1 3.9106(17) 2_877
O1 C2 1.324(17) .
O1 C1 1.441(17) .
O2 C7 1.281(14) .
O3 C12 1.309(19) .
O4 C12 1.31(2) .
O5 C14 1.237(16) .
O6 C14 1.273(16) .
O6 Er1 2.343(9) 2_877
O7 C16 1.267(15) .
O7 Er1 2.622(9) 2_877
O8 C16 1.235(16) .
O8 Er1 2.420(9) 2_877
N1 C8 1.269(18) .
N1 C9 1.454(17) .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C1 H1D 0.9600 .
C2 C3 1.443(18) .
C2 C7 1.442(19) .
C3 C4 1.36(2) .
C3 H3A 0.9300 .
C4 C5 1.42(2) .
C4 H4A 0.9300 .
C5 C6 1.43(2) .
C5 H5A 0.9300 .
C6 C7 1.388(18) .
C6 C8 1.431(19) .
C8 H8A 0.9300 .
C9 C10 1.54(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C10 1.53(3) 2_767
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.50(2) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C13 C14 1.55(2) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C15 C16 1.56(2) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 Er1 2.878(13) 2_877
O9 C18 1.54(2) .
O9 H9C 0.8200 .
C17 C18 1.52(2) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
O1W O1W' 1.67(6) .
