#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:50:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180451 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/20/7212062.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_7212062
loop_
_publ_author_name
'Zhang, Zhen-Jie'
'Zhang, Shi-Yuan'
'Li, Yi'
'Niu, Zheng'
'Shi, Wei'
'Cheng, Peng'
_publ_section_title
;
 Systematic investigation of the lanthanide coordination polymers with
 γ-pyrone-2,6-dicarboxylic acid
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1809
_journal_paper_doi               10.1039/b919056b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C16 H32 Er2 O30'
_chemical_formula_weight         1038.92
_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                108.60(3)
_cell_angle_beta                 94.42(3)
_cell_angle_gamma                106.38(3)
_cell_formula_units_Z            1
_cell_length_a                   6.3385(13)
_cell_length_b                   10.340(2)
_cell_length_c                   13.700(3)
_cell_measurement_reflns_used    2855
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      1.60
_cell_volume                     802.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4162
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    5.301
_exptl_absorpt_correction_T_max  0.7775
_exptl_absorpt_correction_T_min  0.4170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.165
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.5958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                2696
_reflns_number_total             2855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919056b.txt
_cod_data_source_block           Er-7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        802.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212062
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O 0.1351(5) 0.0526(4) -0.0953(2) 0.0309(7) Uani 1 1 d . . .
Er1 Er 0.20521(3) -0.002641(19) 0.213307(13) 0.02044(9) Uani 1 1 d . . .
C1 C 0.4655(8) 0.4032(5) 0.6134(4) 0.0318(10) Uani 1 1 d . . .
C2 C 0.2389(8) 0.2987(5) 0.5755(4) 0.0288(10) Uani 1 1 d . . .
H2 H 0.1338 0.3002 0.6192 0.035 Uiso 1 1 calc R . .
C3 C 0.1826(7) 0.2005(5) 0.4772(3) 0.0224(9) Uani 1 1 d . . .
C4 C 0.5472(7) 0.2902(5) 0.4406(3) 0.0229(9) Uani 1 1 d . . .
C5 C 0.6195(7) 0.3921(5) 0.5381(4) 0.0282(10) Uani 1 1 d . . .
H5 H 0.7659 0.4548 0.5574 0.034 Uiso 1 1 calc R . .
C6 C 0.6803(7) 0.2650(5) 0.3504(3) 0.0233(9) Uani 1 1 d . . .
C7 C -0.0449(7) 0.0841(5) 0.4210(3) 0.0214(9) Uani 1 1 d . . .
C8 C 0.1205(7) 0.0249(5) -0.0117(3) 0.0257(9) Uani 1 1 d . . .
O1 O 0.5235(7) 0.5001(4) 0.7042(3) 0.0483(10) Uani 1 1 d . . .
O2 O 0.3330(5) 0.1941(3) 0.4093(2) 0.0253(7) Uani 1 1 d . . .
O3 O -0.2022(5) 0.0753(4) 0.4722(2) 0.0292(7) Uani 1 1 d . . .
O4 O -0.0553(5) 0.0060(3) 0.3271(2) 0.0262(7) Uani 1 1 d . . .
O5 O 0.8783(5) 0.3409(4) 0.3678(3) 0.0348(8) Uani 1 1 d . . .
O6 O 0.5687(5) 0.1648(3) 0.2635(2) 0.0277(7) Uani 1 1 d . . .
O7 O 0.3585(5) -0.0929(4) 0.3401(2) 0.0327(7) Uani 1 1 d . . .
H7A H 0.2965 -0.0916 0.3956 0.039 Uiso 1 1 d R . .
H7B H 0.4960 -0.0453 0.3613 0.039 Uiso 1 1 d R . .
O8 O 0.4372(6) -0.1429(4) 0.1350(3) 0.0391(8) Uani 1 1 d . . .
H8A H 0.5460 -0.1334 0.1800 0.047 Uiso 1 1 d R . .
H8B H 0.4582 -0.1881 0.0748 0.047 Uiso 1 1 d R . .
O9 O -0.0059(6) -0.2478(4) 0.1615(4) 0.0528(11) Uani 1 1 d . . .
H9A H 0.0684 -0.3061 0.1483 0.063 Uiso 1 1 d R . .
H9B H -0.1433 -0.2967 0.1379 0.063 Uiso 1 1 d R . .
O10 O 0.2791(5) 0.0337(4) 0.0543(2) 0.0347(8) Uani 1 1 d . . .
O12 O 0.1423(5) 0.2240(4) 0.2268(3) 0.0329(7) Uani 1 1 d . . .
H12B H 0.2363 0.3013 0.2461 0.040 Uiso 1 1 d R . .
H12A H 0.0468 0.2421 0.2533 0.040 Uiso 1 1 d R . .
O13 O 0.3061(9) 0.7057(6) 0.9031(4) 0.0769(15) Uani 1 1 d . . .
H13A H 0.2993 0.6177 0.8781 0.092 Uiso 1 1 d R . .
H13B H 0.2502 0.7262 0.8539 0.092 Uiso 1 1 d R . .
O14 O 0.117(8) 0.506(4) 0.121(7) 0.17(3) Uani 0.25(4) 1 d P A 1
O14' O 0.072(3) 0.5276(14) 0.191(2) 0.164(12) Uani 0.75(4) 1 d P A 1
O15 O 0.5453(14) 0.5827(12) 0.1096(9) 0.140(6) Uani 0.82(2) 1 d P B 2
O16 O 0.643(3) 0.602(2) 0.9753(18) 0.140(12) Uani 0.40(2) 1 d P C 3
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'
Er Er -0.2586 4.9576 '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'
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
C8 O11 Er1 118.7(3) . 2
O9 Er1 O6 144.89(13) . .
O9 Er1 O4 78.73(13) . .
O6 Er1 O4 121.55(10) . .
O9 Er1 O10 104.82(15) . .
O6 Er1 O10 77.22(11) . .
O4 Er1 O10 142.02(10) . .
O9 Er1 O11 70.45(14) . 2
O6 Er1 O11 137.41(11) . 2
O4 Er1 O11 78.19(10) . 2
O10 Er1 O11 68.12(10) . 2
O9 Er1 O8 72.12(13) . .
O6 Er1 O8 75.91(12) . .
O4 Er1 O8 142.07(12) . .
O10 Er1 O8 70.55(12) . .
O11 Er1 O8 112.88(12) 2 .
O9 Er1 O12 138.09(12) . .
O6 Er1 O12 76.79(11) . .
O4 Er1 O12 78.37(11) . .
O10 Er1 O12 74.48(12) . .
O11 Er1 O12 70.79(12) 2 .
O8 Er1 O12 139.38(12) . .
O9 Er1 O7 74.00(14) . .
O6 Er1 O7 81.74(11) . .
O4 Er1 O7 79.33(11) . .
O10 Er1 O7 138.48(11) . .
O11 Er1 O7 140.85(11) 2 .
O8 Er1 O7 69.79(12) . .
O12 Er1 O7 134.19(11) . .
O9 Er1 O2 127.46(13) . .
O6 Er1 O2 60.99(10) . .
O4 Er1 O2 60.64(10) . .
O10 Er1 O2 127.72(11) . .
O11 Er1 O2 125.15(11) 2 .
O8 Er1 O2 121.93(11) . .
O12 Er1 O2 66.89(11) . .
O7 Er1 O2 67.30(11) . .
O1 C1 C2 122.2(4) . .
O1 C1 C5 122.0(4) . .
C2 C1 C5 115.8(4) . .
C3 C2 C1 120.2(4) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 O2 122.0(4) . .
C2 C3 C7 128.7(4) . .
O2 C3 C7 109.2(3) . .
C5 C4 O2 122.0(4) . .
C5 C4 C6 127.4(4) . .
O2 C4 C6 110.6(3) . .
C4 C5 C1 119.9(4) . .
C4 C5 H5 120.1 . .
C1 C5 H5 120.1 . .
O5 C6 O6 126.9(4) . .
O5 C6 C4 118.1(4) . .
O6 C6 C4 115.0(3) . .
O3 C7 O4 126.2(4) . .
O3 C7 C3 117.5(4) . .
O4 C7 C3 116.3(4) . .
O10 C8 O11 127.1(4) . .
O10 C8 C8 116.8(5) . 2
O11 C8 C8 116.1(5) . 2
C4 O2 C3 120.2(3) . .
C4 O2 Er1 119.6(2) . .
C3 O2 Er1 120.2(2) . .
C7 O4 Er1 133.6(3) . .
C6 O6 Er1 133.7(3) . .
Er1 O7 H7A 118.3 . .
Er1 O7 H7B 108.5 . .
H7A O7 H7B 107.8 . .
Er1 O8 H8A 111.6 . .
Er1 O8 H8B 139.7 . .
H8A O8 H8B 107.7 . .
Er1 O9 H9A 115.5 . .
Er1 O9 H9B 134.8 . .
H9A O9 H9B 107.7 . .
C8 O10 Er1 119.7(3) . .
Er1 O12 H12B 125.7 . .
Er1 O12 H12A 119.0 . .
H12B O12 H12A 101.6 . .
H13A O13 H13B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 C8 1.270(5) .
O11 Er1 2.416(3) 2
Er1 O9 2.348(4) .
Er1 O6 2.350(3) .
Er1 O4 2.357(3) .
Er1 O10 2.384(3) .
Er1 O11 2.416(3) 2
Er1 O8 2.423(3) .
Er1 O12 2.439(3) .
Er1 O7 2.474(3) .
Er1 O2 2.694(3) .
C1 O1 1.270(6) .
C1 C2 1.467(7) .
C1 C5 1.474(7) .
C2 C3 1.349(6) .
C2 H2 0.9300 .
C3 O2 1.383(5) .
C3 C7 1.543(6) .
C4 C5 1.356(6) .
C4 O2 1.376(5) .
C4 C6 1.545(6) .
C5 H5 0.9300 .
C6 O5 1.236(5) .
C6 O6 1.289(5) .
C7 O3 1.262(5) .
C7 O4 1.268(5) .
C8 O10 1.262(5) .
C8 C8 1.561(8) 2
O7 H7A 0.8803 .
O7 H7B 0.8451 .
O8 H8A 0.8501 .
O8 H8B 0.8499 .
O9 H9A 0.8499 .
O9 H9B 0.8500 .
O12 H12B 0.7977 .
O12 H12A 0.7663 .
O13 H13A 0.8501 .
O13 H13B 0.8499 .
O14 O14' 0.99(5) .
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
O1 C1 C2 C3 177.9(5) . .
C5 C1 C2 C3 0.1(7) . .
C1 C2 C3 O2 0.0(7) . .
C1 C2 C3 C7 -178.6(4) . .
O2 C4 C5 C1 -0.9(7) . .
C6 C4 C5 C1 178.0(4) . .
O1 C1 C5 C4 -177.4(5) . .
C2 C1 C5 C4 0.4(7) . .
C5 C4 C6 O5 3.1(7) . .
O2 C4 C6 O5 -178.0(4) . .
C5 C4 C6 O6 -176.8(4) . .
O2 C4 C6 O6 2.1(5) . .
C2 C3 C7 O3 -1.1(7) . .
O2 C3 C7 O3 -179.9(4) . .
C2 C3 C7 O4 178.9(5) . .
O2 C3 C7 O4 0.1(5) . .
Er1 O11 C8 O10 174.2(4) 2 .
Er1 O11 C8 C8 -6.1(6) 2 2
C5 C4 O2 C3 1.0(6) . .
C6 C4 O2 C3 -178.0(3) . .
C5 C4 O2 Er1 179.5(3) . .
C6 C4 O2 Er1 0.5(4) . .
C2 C3 O2 C4 -0.5(6) . .
C7 C3 O2 C4 178.3(3) . .
C2 C3 O2 Er1 -179.0(3) . .
C7 C3 O2 Er1 -0.2(4) . .
O9 Er1 O2 C4 137.1(3) . .
O6 Er1 O2 C4 -1.8(3) . .
O4 Er1 O2 C4 -178.4(3) . .
O10 Er1 O2 C4 -43.3(3) . .
O11 Er1 O2 C4 -131.5(3) 2 .
O8 Er1 O2 C4 45.9(3) . .
O12 Er1 O2 C4 -89.0(3) . .
O7 Er1 O2 C4 91.3(3) . .
O9 Er1 O2 C3 -44.3(3) . .
O6 Er1 O2 C3 176.8(3) . .
O4 Er1 O2 C3 0.1(3) . .
O10 Er1 O2 C3 135.2(3) . .
O11 Er1 O2 C3 47.0(3) 2 .
O8 Er1 O2 C3 -135.6(3) . .
O12 Er1 O2 C3 89.5(3) . .
O7 Er1 O2 C3 -90.1(3) . .
O3 C7 O4 Er1 -180.0(3) . .
C3 C7 O4 Er1 0.0(6) . .
O9 Er1 O4 C7 145.4(4) . .
O6 Er1 O4 C7 -3.6(4) . .
O10 Er1 O4 C7 -114.9(4) . .
O11 Er1 O4 C7 -142.5(4) 2 .
O8 Er1 O4 C7 105.3(4) . .
O12 Er1 O4 C7 -70.0(4) . .
O7 Er1 O4 C7 69.8(4) . .
O2 Er1 O4 C7 -0.1(4) . .
O5 C6 O6 Er1 175.3(3) . .
C4 C6 O6 Er1 -4.8(6) . .
O9 Er1 O6 C6 -111.1(4) . .
O4 Er1 O6 C6 7.2(4) . .
O10 Er1 O6 C6 151.2(4) . .
O11 Er1 O6 C6 115.4(4) 2 .
O8 Er1 O6 C6 -136.0(4) . .
O12 Er1 O6 C6 74.4(4) . .
O7 Er1 O6 C6 -64.8(4) . .
O2 Er1 O6 C6 3.7(4) . .
O11 C8 O10 Er1 173.9(4) . .
C8 C8 O10 Er1 -5.9(7) 2 .
O9 Er1 O10 C8 67.8(4) . .
O6 Er1 O10 C8 -148.3(4) . .
O4 Er1 O10 C8 -22.8(5) . .
O11 Er1 O10 C8 6.4(3) 2 .
O8 Er1 O10 C8 132.3(4) . .
O12 Er1 O10 C8 -68.7(4) . .
O7 Er1 O10 C8 150.2(3) . .
O2 Er1 O10 C8 -111.9(3) . .
