#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:50:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180451 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/20/7212063.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_7212063
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 O30 Tm2'
_chemical_formula_weight         1042.18
_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                108.55(3)
_cell_angle_beta                 94.37(3)
_cell_angle_gamma                106.45(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2356(12)
_cell_length_b                   10.183(2)
_cell_length_c                   13.466(3)
_cell_measurement_reflns_used    2641
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.62
_cell_volume                     764.3(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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4566
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.884
_exptl_absorpt_correction_T_max  0.8914
_exptl_absorpt_correction_T_min  0.5907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.670
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0031(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   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0203
_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)+(0.0316P)²+0.8752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                2494
_reflns_number_total             2641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919056b.txt
_cod_data_source_block           Tm-8
_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        764.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212063
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
Tm1 Tm 0.70509(2) -0.002411(17) 0.213176(12) 0.01720(11) Uani 1 1 d . . .
C1 C 0.9655(7) 0.4037(5) 0.6130(3) 0.0258(9) Uani 1 1 d . . .
C2 C 0.7401(7) 0.2987(5) 0.5753(3) 0.0254(9) Uani 1 1 d . . .
H2 H 0.6338 0.2998 0.6201 0.030 Uiso 1 1 calc R . .
C3 C 0.6823(7) 0.2002(4) 0.4769(3) 0.0199(8) Uani 1 1 d . . .
C4 C 1.0466(6) 0.2900(4) 0.4406(3) 0.0191(8) Uani 1 1 d . . .
C5 C 1.1201(7) 0.3918(4) 0.5380(3) 0.0237(9) Uani 1 1 d . . .
H5 H 1.2695 0.4547 0.5577 0.028 Uiso 1 1 calc R . .
C6 C 1.1792(6) 0.2644(4) 0.3493(3) 0.0202(8) Uani 1 1 d . . .
C7 C 0.4550(6) 0.0838(4) 0.4208(3) 0.0190(8) Uani 1 1 d . . .
C8 C 0.3781(7) -0.0249(4) 0.0119(3) 0.0220(8) Uani 1 1 d . . .
O1 O 1.0230(6) 0.5000(4) 0.7042(3) 0.0436(9) Uani 1 1 d . . .
O2 O 0.8333(4) 0.1944(3) 0.4092(2) 0.0207(6) Uani 1 1 d . . .
O3 O 0.2971(5) 0.0750(3) 0.4713(2) 0.0261(6) Uani 1 1 d . . .
O4 O 0.4448(4) 0.0056(3) 0.3264(2) 0.0224(6) Uani 1 1 d . . .
O5 O 1.3787(5) 0.3401(3) 0.3674(3) 0.0312(7) Uani 1 1 d . . .
O6 O 1.0680(5) 0.1641(3) 0.2634(2) 0.0234(6) Uani 1 1 d . . .
O7 O 0.8580(5) -0.0925(3) 0.3401(2) 0.0280(7) Uani 1 1 d . . .
O8 O 0.9380(5) -0.1425(3) 0.1356(3) 0.0341(8) Uani 1 1 d . . .
O9 O 0.4921(6) -0.2482(4) 0.1607(3) 0.0438(9) Uani 1 1 d . . .
O10 O 0.3646(5) -0.0519(3) 0.0956(2) 0.0263(6) Uani 1 1 d . . .
O11 O 0.2219(5) -0.0331(4) -0.0541(2) 0.0304(7) Uani 1 1 d . . .
O12 O 0.6442(5) 0.2252(3) 0.2274(2) 0.0274(6) Uani 1 1 d . . .
O13 O 0.1940(8) 0.2965(5) 0.0975(4) 0.0682(13) Uani 1 1 d . . .
H13A H 0.1278 0.2340 0.0362 0.082 Uiso 1 1 d R . .
H13B H 0.1895 0.2508 0.1407 0.082 Uiso 1 1 d R . .
O14 O 0.530(4) 0.539(2) 0.219(2) 0.054(9) Uani 0.30(5) 1 d P A 1
O14' O 0.610(4) 0.5178(12) 0.160(3) 0.123(11) Uani 0.70(5) 1 d P A 2
O15 O 0.0427(13) 0.5841(12) 0.1081(9) 0.116(5) Uani 0.681(12) 1 d P B 3
O15' O 0.862(3) 0.3977(16) 0.0260(14) 0.083(7) Uani 0.319(12) 1 d P B 4
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 '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
O6 Tm1 O4 121.64(10) . .
O6 Tm1 O9 144.93(11) . .
O4 Tm1 O9 78.65(12) . .
O6 Tm1 O11 77.49(11) . 2_655
O4 Tm1 O11 141.97(10) . 2_655
O9 Tm1 O11 104.46(13) . 2_655
O6 Tm1 O10 137.55(10) . .
O4 Tm1 O10 77.98(10) . .
O9 Tm1 O10 70.31(12) . .
O11 Tm1 O10 68.11(10) 2_655 .
O6 Tm1 O8 75.77(11) . .
O4 Tm1 O8 141.84(11) . .
O9 Tm1 O8 72.18(12) . .
O11 Tm1 O8 70.74(11) 2_655 .
O10 Tm1 O8 113.28(12) . .
O6 Tm1 O12 76.62(10) . .
O4 Tm1 O12 78.48(10) . .
O9 Tm1 O12 138.23(11) . .
O11 Tm1 O12 74.71(11) 2_655 .
O10 Tm1 O12 71.02(11) . .
O8 Tm1 O12 139.45(11) . .
O6 Tm1 O7 81.60(11) . .
O4 Tm1 O7 79.31(10) . .
O9 Tm1 O7 74.24(13) . .
O11 Tm1 O7 138.51(10) 2_655 .
O10 Tm1 O7 140.85(10) . .
O8 Tm1 O7 69.56(11) . .
O12 Tm1 O7 133.88(11) . .
O6 Tm1 O2 60.90(9) . .
O4 Tm1 O2 60.81(9) . .
O9 Tm1 O2 127.69(12) . .
O11 Tm1 O2 127.85(10) 2_655 .
O10 Tm1 O2 125.00(10) . .
O8 Tm1 O2 121.68(10) . .
O12 Tm1 O2 66.59(10) . .
O7 Tm1 O2 67.30(10) . .
O1 C1 C2 122.1(4) . .
O1 C1 C5 122.3(4) . .
C2 C1 C5 115.6(4) . .
C3 C2 C1 120.6(4) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 O2 121.5(4) . .
C2 C3 C7 129.1(4) . .
O2 C3 C7 109.4(3) . .
C5 C4 O2 122.4(4) . .
C5 C4 C6 127.4(4) . .
O2 C4 C6 110.2(3) . .
C4 C5 C1 119.5(4) . .
C4 C5 H5 120.2 . .
C1 C5 H5 120.2 . .
O5 C6 O6 127.4(4) . .
O5 C6 C4 117.5(4) . .
O6 C6 C4 115.1(3) . .
O3 C7 O4 126.0(4) . .
O3 C7 C3 117.7(4) . .
O4 C7 C3 116.3(3) . .
O11 C8 O10 128.0(4) . .
O11 C8 C8 116.3(4) . 2_655
O10 C8 C8 115.8(4) . 2_655
C4 O2 C3 120.3(3) . .
C4 O2 Tm1 119.8(2) . .
C3 O2 Tm1 119.9(2) . .
C7 O4 Tm1 133.6(2) . .
C6 O6 Tm1 134.0(2) . .
C8 O10 Tm1 118.9(2) . .
C8 O11 Tm1 120.4(2) . 2_655
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
Tm1 O6 2.306(3) .
Tm1 O4 2.311(3) .
Tm1 O9 2.319(3) .
Tm1 O11 2.339(3) 2_655
Tm1 O10 2.376(3) .
Tm1 O8 2.386(3) .
Tm1 O12 2.404(3) .
Tm1 O7 2.432(3) .
Tm1 O2 2.651(3) .
C1 O1 1.252(5) .
C1 C2 1.439(6) .
C1 C5 1.449(6) .
C2 C3 1.329(6) .
C2 H2 0.9300 .
C3 O2 1.360(5) .
C3 C7 1.517(6) .
C4 C5 1.334(6) .
C4 O2 1.347(5) .
C4 C6 1.529(5) .
C5 H5 0.9300 .
C6 O5 1.222(5) .
C6 O6 1.259(5) .
C7 O3 1.237(5) .
C7 O4 1.253(5) .
C8 O11 1.234(5) .
C8 O10 1.245(5) .
C8 C8 1.553(8) 2_655
O11 Tm1 2.339(3) 2_655
O13 H13A 0.8499 .
O13 H13B 0.8501 .
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 178.2(4) . .
C5 C1 C2 C3 -1.0(6) . .
C1 C2 C3 O2 0.5(6) . .
C1 C2 C3 C7 -178.2(4) . .
O2 C4 C5 C1 -1.5(6) . .
C6 C4 C5 C1 177.2(4) . .
O1 C1 C5 C4 -177.7(4) . .
C2 C1 C5 C4 1.4(6) . .
C5 C4 C6 O5 3.7(6) . .
O2 C4 C6 O5 -177.5(3) . .
C5 C4 C6 O6 -177.4(4) . .
O2 C4 C6 O6 1.4(5) . .
C2 C3 C7 O3 -0.6(6) . .
O2 C3 C7 O3 -179.4(3) . .
C2 C3 C7 O4 178.9(4) . .
O2 C3 C7 O4 0.1(5) . .
C5 C4 O2 C3 0.9(6) . .
C6 C4 O2 C3 -177.9(3) . .
C5 C4 O2 Tm1 179.6(3) . .
C6 C4 O2 Tm1 0.8(4) . .
C2 C3 O2 C4 -0.4(6) . .
C7 C3 O2 C4 178.5(3) . .
C2 C3 O2 Tm1 -179.1(3) . .
C7 C3 O2 Tm1 -0.2(4) . .
O6 Tm1 O2 C4 -1.7(2) . .
O4 Tm1 O2 C4 -178.5(3) . .
O9 Tm1 O2 C4 137.2(3) . .
O11 Tm1 O2 C4 -43.4(3) 2_655 .
O10 Tm1 O2 C4 -131.6(2) . .
O8 Tm1 O2 C4 45.9(3) . .
O12 Tm1 O2 C4 -89.0(3) . .
O7 Tm1 O2 C4 91.3(3) . .
O6 Tm1 O2 C3 177.0(3) . .
O4 Tm1 O2 C3 0.2(2) . .
O9 Tm1 O2 C3 -44.1(3) . .
O11 Tm1 O2 C3 135.3(3) 2_655 .
O10 Tm1 O2 C3 47.2(3) . .
O8 Tm1 O2 C3 -135.3(2) . .
O12 Tm1 O2 C3 89.8(3) . .
O7 Tm1 O2 C3 -90.0(3) . .
O3 C7 O4 Tm1 179.5(3) . .
C3 C7 O4 Tm1 0.1(5) . .
O6 Tm1 O4 C7 -3.4(4) . .
O9 Tm1 O4 C7 145.6(4) . .
O11 Tm1 O4 C7 -115.4(4) 2_655 .
O10 Tm1 O4 C7 -142.4(4) . .
O8 Tm1 O4 C7 105.1(4) . .
O12 Tm1 O4 C7 -69.6(3) . .
O7 Tm1 O4 C7 69.7(3) . .
O2 Tm1 O4 C7 -0.2(3) . .
O5 C6 O6 Tm1 174.9(3) . .
C4 C6 O6 Tm1 -3.8(5) . .
O4 Tm1 O6 C6 6.3(4) . .
O9 Tm1 O6 C6 -112.0(4) . .
O11 Tm1 O6 C6 150.5(4) 2_655 .
O10 Tm1 O6 C6 114.5(4) . .
O8 Tm1 O6 C6 -136.5(4) . .
O12 Tm1 O6 C6 73.5(4) . .
O7 Tm1 O6 C6 -65.5(4) . .
O2 Tm1 O6 C6 3.1(3) . .
O11 C8 O10 Tm1 -174.2(3) . .
C8 C8 O10 Tm1 5.9(6) 2_655 .
O6 Tm1 O10 C8 31.8(4) . .
O4 Tm1 O10 C8 156.0(3) . .
O9 Tm1 O10 C8 -121.9(3) . .
O11 Tm1 O10 C8 -6.4(3) 2_655 .
O8 Tm1 O10 C8 -62.4(3) . .
O12 Tm1 O10 C8 74.2(3) . .
O7 Tm1 O10 C8 -148.2(3) . .
O2 Tm1 O10 C8 115.3(3) . .
O10 C8 O11 Tm1 -173.9(3) . 2_655
C8 C8 O11 Tm1 5.9(6) 2_655 2_655
