#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:50:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180451 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/20/7212061.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_7212061
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 H24 Ho2 O26'
_chemical_formula_weight         962.22
_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                97.249(6)
_cell_angle_beta                 95.999(5)
_cell_angle_gamma                103.840(6)
_cell_formula_units_Z            1
_cell_length_a                   6.1814(4)
_cell_length_b                   10.0963(7)
_cell_length_c                   10.8666(7)
_cell_measurement_reflns_used    2644
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.61
_cell_volume                     646.81(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       dtprofit.ref
_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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4424
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    6.191
_exptl_absorpt_correction_T_max  0.5764
_exptl_absorpt_correction_T_min  0.3707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0281P)²+1.6956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                2569
_reflns_number_total             2644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919056b.txt
_cod_data_source_block           Ho-11
_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.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        646.81(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212061
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
C1 C 0.5661(6) 1.1605(3) 0.1506(3) 0.0077(6) Uani 1 1 d .
C2 C 0.6937(6) 1.0610(4) 0.1192(3) 0.0078(6) Uani 1 1 d .
H2 H 0.8139 1.0838 0.0744 0.009 Uiso 1 1 calc R
C3 C 0.6392(5) 0.9365(3) 0.1545(3) 0.0065(6) Uani 1 1 d .
C4 C 0.3446(6) 0.9899(4) 0.2567(3) 0.0072(6) Uani 1 1 d .
C5 C 0.3875(6) 1.1169(4) 0.2247(3) 0.0079(6) Uani 1 1 d .
H5 H 0.3023 1.1771 0.2502 0.009 Uiso 1 1 calc R
C6 C 0.1577(5) 0.9222(3) 0.3260(3) 0.0064(6) Uani 1 1 d .
C7 C 0.7447(5) 0.8177(3) 0.1233(3) 0.0064(6) Uani 1 1 d .
C8 C 0.4182(5) 0.5282(3) 0.5389(3) 0.0065(6) Uani 1 1 d .
Ho1 Ho 0.36312(2) 0.647240(14) 0.278697(13) 0.00441(6) Uani 1 1 d .
O1 O 0.6027(4) 1.2739(2) 0.1122(2) 0.0103(5) Uani 1 1 d .
O2 O 0.4682(4) 0.8996(2) 0.2229(2) 0.0069(5) Uani 1 1 d .
O3 O 0.9057(4) 0.8400(3) 0.0634(2) 0.0100(5) Uani 1 1 d .
O4 O 0.6578(4) 0.7068(2) 0.1612(2) 0.0084(5) Uani 1 1 d .
O5 O 0.0189(4) 0.9877(2) 0.3541(2) 0.0078(5) Uani 1 1 d .
O6 O 0.1567(4) 0.8015(2) 0.3457(2) 0.0082(5) Uani 1 1 d .
O7 O 0.1600(4) 0.6621(3) 0.0826(2) 0.0094(5) Uani 1 1 d .
H7A H 0.0686 0.7166 0.0794 0.011 Uiso 1 1 d R
H7B H 0.2161 0.6677 0.0188 0.011 Uiso 1 1 d R
O8 O 0.0029(4) 0.4993(3) 0.2731(2) 0.0117(5) Uani 1 1 d .
H8A H -0.0546 0.4350 0.2117 0.014 Uiso 1 1 d R
H8B H 0.0427 0.4622 0.3347 0.014 Uiso 1 1 d R
O9 O 0.3236(4) 0.4426(3) 0.1350(2) 0.0137(5) Uani 1 1 d .
H9A H 0.3552 0.3715 0.0986 0.016 Uiso 1 1 d R
H9B H 0.2047 0.4516 0.0938 0.016 Uiso 1 1 d R
O10 O 0.3179(4) 0.6071(2) 0.4921(2) 0.0080(5) Uani 1 1 d .
O11 O 0.5954(4) 0.5104(3) 0.3552(2) 0.0094(5) Uani 1 1 d .
O12 O 0.6546(4) 0.8095(3) 0.4249(2) 0.0104(5) Uani 1 1 d .
H12A H 0.7612 0.8719 0.3964 0.012 Uiso 1 1 d R
H12B H 0.7156 0.7819 0.4910 0.012 Uiso 1 1 d R
O13 O 1.0276(4) 0.2692(3) 0.3946(2) 0.0136(5) Uani 1 1 d .
H13A H 0.9849 0.1823 0.3712 0.016 Uiso 1 1 d R
H13B H 0.9698 0.2877 0.4602 0.016 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'
H H 0.0000 0.0000 '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
O1 C1 C2 121.8(3) . .
O1 C1 C5 122.5(3) . .
C2 C1 C5 115.6(3) . .
C3 C2 C1 120.2(3) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 O2 122.0(3) . .
C2 C3 C7 127.2(3) . .
O2 C3 C7 110.8(3) . .
C5 C4 O2 121.6(3) . .
C5 C4 C6 128.3(3) . .
O2 C4 C6 110.1(3) . .
C4 C5 C1 120.3(3) . .
C4 C5 H5 119.9 . .
C1 C5 H5 119.9 . .
O5 C6 O6 126.7(3) . .
O5 C6 C4 117.8(3) . .
O6 C6 C4 115.5(3) . .
O3 C7 O4 127.2(3) . .
O3 C7 C3 116.7(3) . .
O4 C7 C3 116.1(3) . .
O10 C8 O11 127.3(3) . 2_666
O10 C8 C8 117.2(4) . 2_666
O11 C8 C8 115.5(4) 2_666 2_666
O6 Ho1 O4 122.44(8) . .
O6 Ho1 O8 77.89(8) . .
O4 Ho1 O8 143.47(9) . .
O6 Ho1 O9 140.55(9) . .
O4 Ho1 O9 76.53(9) . .
O8 Ho1 O9 70.53(9) . .
O6 Ho1 O11 142.02(8) . .
O4 Ho1 O11 81.02(8) . .
O8 Ho1 O11 100.88(9) . .
O9 Ho1 O11 68.86(9) . .
O6 Ho1 O7 79.55(8) . .
O4 Ho1 O7 79.06(8) . .
O8 Ho1 O7 75.36(9) . .
O9 Ho1 O7 70.20(9) . .
O11 Ho1 O7 137.54(8) . .
O6 Ho1 O12 81.28(8) . .
O4 Ho1 O12 76.15(8) . .
O8 Ho1 O12 140.08(9) . .
O9 Ho1 O12 138.10(9) . .
O11 Ho1 O12 75.97(9) . .
O7 Ho1 O12 133.26(9) . .
O6 Ho1 O10 76.73(8) . .
O4 Ho1 O10 137.74(8) . .
O8 Ho1 O10 72.34(9) . .
O9 Ho1 O10 113.87(9) . .
O11 Ho1 O10 67.08(8) . .
O7 Ho1 O10 143.12(8) . .
O12 Ho1 O10 69.91(8) . .
O6 Ho1 O2 60.94(8) . .
O4 Ho1 O2 61.50(8) . .
O8 Ho1 O2 128.36(8) . .
O9 Ho1 O2 124.78(8) . .
O11 Ho1 O2 130.71(8) . .
O7 Ho1 O2 68.07(8) . .
O12 Ho1 O2 65.32(8) . .
O10 Ho1 O2 121.27(8) . .
O6 Ho1 H8B 85.1 . .
O4 Ho1 H8B 149.1 . .
O8 Ho1 H8B 19.3 . .
O9 Ho1 H8B 72.9 . .
O11 Ho1 H8B 84.2 . .
O7 Ho1 H8B 94.3 . .
O12 Ho1 H8B 126.0 . .
O10 Ho1 H8B 56.1 . .
O2 Ho1 H8B 143.4 . .
C3 O2 C4 120.2(3) . .
C3 O2 Ho1 119.48(19) . .
C4 O2 Ho1 120.19(19) . .
C7 O4 Ho1 132.1(2) . .
C6 O6 Ho1 132.9(2) . .
Ho1 O7 H7A 120.5 . .
Ho1 O7 H7B 123.5 . .
H7A O7 H7B 103.8 . .
Ho1 O8 H8A 121.3 . .
Ho1 O8 H8B 94.0 . .
H8A O8 H8B 107.7 . .
Ho1 O9 H9A 159.2 . .
Ho1 O9 H9B 92.9 . .
H9A O9 H9B 107.7 . .
C8 O10 Ho1 118.7(2) . .
C8 O11 Ho1 121.1(2) 2_666 .
Ho1 O12 H12A 119.8 . .
Ho1 O12 H12B 119.5 . .
H12A O12 H12B 109.6 . .
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
C1 O1 1.247(4) .
C1 C2 1.448(5) .
C1 C5 1.450(5) .
C2 C3 1.337(5) .
C2 H2 0.9300 .
C3 O2 1.362(4) .
C3 C7 1.515(4) .
C4 C5 1.343(5) .
C4 O2 1.363(4) .
C4 C6 1.518(4) .
C5 H5 0.9300 .
C6 O5 1.242(4) .
C6 O6 1.262(4) .
C7 O3 1.237(4) .
C7 O4 1.260(4) .
C8 O10 1.245(4) .
C8 O11 1.265(4) 2_666
C8 C8 1.547(6) 2_666
Ho1 O6 2.333(2) .
Ho1 O4 2.338(2) .
Ho1 O8 2.356(2) .
Ho1 O9 2.373(2) .
Ho1 O11 2.378(2) .
Ho1 O7 2.398(2) .
Ho1 O12 2.406(2) .
Ho1 O10 2.437(2) .
Ho1 O2 2.638(2) .
Ho1 H8B 2.5595 .
O7 H7A 0.8792 .
O7 H7B 0.8088 .
O8 H8A 0.8500 .
O8 H8B 0.8500 .
O9 H9A 0.8501 .
O9 H9B 0.8500 .
O11 C8 1.265(4) 2_666
O12 H12A 0.9056 .
O12 H12B 0.8832 .
O13 H13A 0.8500 .
O13 H13B 0.8500 .
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 -175.2(3) . .
C5 C1 C2 C3 2.2(5) . .
C1 C2 C3 O2 -1.6(5) . .
C1 C2 C3 C7 176.1(3) . .
O2 C4 C5 C1 1.1(5) . .
C6 C4 C5 C1 -175.8(3) . .
O1 C1 C5 C4 175.4(3) . .
C2 C1 C5 C4 -2.0(5) . .
C5 C4 C6 O5 3.0(5) . .
O2 C4 C6 O5 -174.3(3) . .
C5 C4 C6 O6 -179.2(3) . .
O2 C4 C6 O6 3.6(4) . .
C2 C3 C7 O3 3.5(5) . .
O2 C3 C7 O3 -178.5(3) . .
C2 C3 C7 O4 -176.3(3) . .
O2 C3 C7 O4 1.7(4) . .
C2 C3 O2 C4 0.7(5) . .
C7 C3 O2 C4 -177.4(3) . .
C2 C3 O2 Ho1 177.2(2) . .
C7 C3 O2 Ho1 -0.8(3) . .
C5 C4 O2 C3 -0.4(5) . .
C6 C4 O2 C3 177.1(3) . .
C5 C4 O2 Ho1 -176.9(2) . .
C6 C4 O2 Ho1 0.5(3) . .
O6 Ho1 O2 C3 -179.1(2) . .
O4 Ho1 O2 C3 0.0(2) . .
O8 Ho1 O2 C3 -137.4(2) . .
O9 Ho1 O2 C3 -45.6(2) . .
O11 Ho1 O2 C3 45.5(3) . .
O7 Ho1 O2 C3 -89.2(2) . .
O12 Ho1 O2 C3 87.2(2) . .
O10 Ho1 O2 C3 131.0(2) . .
O6 Ho1 O2 C4 -2.6(2) . .
O4 Ho1 O2 C4 176.6(2) . .
O8 Ho1 O2 C4 39.2(3) . .
O9 Ho1 O2 C4 131.0(2) . .
O11 Ho1 O2 C4 -137.9(2) . .
O7 Ho1 O2 C4 87.4(2) . .
O12 Ho1 O2 C4 -96.3(2) . .
O10 Ho1 O2 C4 -52.5(2) . .
O3 C7 O4 Ho1 178.2(2) . .
C3 C7 O4 Ho1 -2.1(4) . .
O6 Ho1 O4 C7 2.0(3) . .
O8 Ho1 O4 C7 118.2(3) . .
O9 Ho1 O4 C7 144.1(3) . .
O11 Ho1 O4 C7 -145.7(3) . .
O7 Ho1 O4 C7 72.0(3) . .
O12 Ho1 O4 C7 -68.0(3) . .
O10 Ho1 O4 C7 -105.1(3) . .
O2 Ho1 O4 C7 1.2(3) . .
O5 C6 O6 Ho1 170.0(2) . .
C4 C6 O6 Ho1 -7.6(4) . .
O4 Ho1 O6 C6 4.9(3) . .
O8 Ho1 O6 C6 -141.9(3) . .
O9 Ho1 O6 C6 -104.8(3) . .
O11 Ho1 O6 C6 125.8(3) . .
O7 Ho1 O6 C6 -64.8(3) . .
O12 Ho1 O6 C6 72.3(3) . .
O10 Ho1 O6 C6 143.6(3) . .
O2 Ho1 O6 C6 5.8(3) . .
O11 C8 O10 Ho1 -175.8(3) 2_666 .
C8 C8 O10 Ho1 5.4(5) 2_666 .
O6 Ho1 O10 C8 -173.6(3) . .
O4 Ho1 O10 C8 -49.5(3) . .
O8 Ho1 O10 C8 105.1(2) . .
O9 Ho1 O10 C8 46.7(3) . .
O11 Ho1 O10 C8 -5.4(2) . .
O7 Ho1 O10 C8 135.1(2) . .
O12 Ho1 O10 C8 -88.1(2) . .
O2 Ho1 O10 C8 -130.2(2) . .
O6 Ho1 O11 C8 23.7(3) . 2_666
O4 Ho1 O11 C8 156.5(3) . 2_666
O8 Ho1 O11 C8 -60.5(3) . 2_666
O9 Ho1 O11 C8 -124.5(3) . 2_666
O7 Ho1 O11 C8 -140.7(2) . 2_666
O12 Ho1 O11 C8 78.7(2) . 2_666
O10 Ho1 O11 C8 4.9(2) . 2_666
O2 Ho1 O11 C8 117.2(2) . 2_666
