#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:30:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180397 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/66/7206671.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_7206671
loop_
_publ_author_name
'Song, Yu-mei'
'Huang, Hai-xiao'
'Sun, Gong-ming'
'Liao, Zhen-wei'
'Luo, Ming-biao'
'Liu, Shu-juan'
'Luo, Feng'
_publ_section_title
;
 Multi-functional magnetic, ferroelectric, and fluorescent homochiral
 lanthanide (Ln)--camphorate compounds built on helical {Ln--O}n inorganic
 substructures
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6827
_journal_paper_doi               10.1039/c1ce05604b
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration 0
_chemical_formula_sum            'C12 H19 Dy O7'
_chemical_formula_weight         437.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.8956(2)
_cell_length_b                   10.8956(2)
_cell_length_c                   20.9289(12)
_cell_measurement_reflns_used    5698
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.37
_cell_volume                     2151.69(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10352
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    5.236
_exptl_absorpt_correction_T_max  0.4207
_exptl_absorpt_correction_T_min  0.3789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. . Program for Absorption Correction.

Rigaku Corporation, Tokyo, Japan.

;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0213
_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)+(0.0118P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0379
_reflns_number_gt                2338
_reflns_number_total             2501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05604b.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' 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      P6(5)
_cod_database_code               7206671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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 0.2637(6) 0.5676(6) 0.3828(3) 0.0507(18) Uani 1 1 d .
H1A H 0.1626 0.5157 0.3775 0.076 Uiso 1 1 calc R
H1B H 0.2977 0.5025 0.3891 0.076 Uiso 1 1 calc R
H1C H 0.3070 0.6236 0.3453 0.076 Uiso 1 1 calc R
C2 C 0.2395(5) 0.7628(5) 0.4301(3) 0.0314(14) Uani 1 1 d .
C3 C 0.3017(4) 0.6656(5) 0.4414(3) 0.0238(12) Uani 1 1 d .
C4 C 0.2541(5) 0.5788(6) 0.5033(4) 0.0470(16) Uani 1 1 d .
H4A H 0.2400 0.6321 0.5368 0.056 Uiso 1 1 calc R
H4B H 0.1657 0.4911 0.4965 0.056 Uiso 1 1 calc R
C5 C 0.4656(5) 0.7554(5) 0.4510(3) 0.0320(14) Uani 1 1 d .
C6 C 0.5046(5) 0.8781(5) 0.4973(4) 0.0530(18) Uani 1 1 d .
H6A H 0.6034 0.9219 0.5078 0.079 Uiso 1 1 calc R
H6B H 0.4490 0.8428 0.5355 0.079 Uiso 1 1 calc R
H6C H 0.4860 0.9466 0.4775 0.079 Uiso 1 1 calc R
C7 C 0.5506(6) 0.8181(7) 0.3899(4) 0.065(2) Uani 1 1 d .
H7A H 0.5239 0.8817 0.3710 0.098 Uiso 1 1 calc R
H7B H 0.5314 0.7432 0.3604 0.098 Uiso 1 1 calc R
H7C H 0.6499 0.8690 0.3998 0.098 Uiso 1 1 calc R
C8 C 0.4992(5) 0.6460(5) 0.4815(3) 0.0249(13) Uani 1 1 d .
C9 C 0.3714(5) 0.5477(5) 0.5220(3) 0.0447(18) Uani 1 1 d .
H9A H 0.3935 0.5663 0.5671 0.054 Uiso 1 1 calc R
H9B H 0.3425 0.4495 0.5134 0.054 Uiso 1 1 calc R
C10 C 1.0479(5) 1.0760(5) 0.4110(3) 0.0248(12) Uani 1 1 d .
C11 C 0.9628(6) 1.1258(6) 0.4485(3) 0.0453(17) Uani 1 1 d .
H11A H 1.0254 1.2058 0.4742 0.068 Uiso 1 1 calc R
H11B H 0.8968 1.0505 0.4756 0.068 Uiso 1 1 calc R
H11C H 0.9119 1.1526 0.4196 0.068 Uiso 1 1 calc R
C12 C 0.6396(5) 0.7139(5) 0.5169(3) 0.0219(12) Uani 1 1 d .
Dy1 Dy 0.96718(2) 0.77661(2) 0.49958(3) 0.01892(6) Uani 1 1 d .
O1 O 1.0241(4) 0.9499(3) 0.4184(2) 0.0247(9) Uani 1 1 d .
O2 O 0.7494(3) 0.7555(4) 0.48284(19) 0.0332(10) Uani 1 1 d .
O3 O 1.1386(4) 1.1559(4) 0.37138(19) 0.0361(10) Uani 1 1 d .
O4 O 1.0885(4) 0.7528(4) 0.5977(2) 0.0426(11) Uani 1 1 d .
O5 O 0.2576(4) 0.8181(4) 0.3774(2) 0.0425(11) Uani 1 1 d .
O6 O 0.1740(3) 0.7823(4) 0.47458(19) 0.0414(11) Uani 1 1 d .
O7 O 0.6412(3) 0.7284(4) 0.57595(19) 0.0329(9) Uani 1 1 d .
H1M H 0.4961 0.5930 0.4436 0.049 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'
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'
Dy Dy -0.1892 4.4098 '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
O5 C2 O6 123.3(5) . .
O5 C2 C3 117.4(5) . .
O6 C2 C3 119.2(5) . .
C4 C3 C2 115.1(4) . .
C4 C3 C1 110.7(5) . .
C2 C3 C1 107.3(4) . .
C4 C3 C5 101.8(4) . .
C2 C3 C5 110.4(4) . .
C1 C3 C5 111.4(4) . .
C9 C4 C3 106.9(4) . .
C7 C5 C6 107.3(5) . .
C7 C5 C8 111.4(4) . .
C6 C5 C8 110.0(5) . .
C7 C5 C3 114.8(5) . .
C6 C5 C3 111.2(4) . .
C8 C5 C3 102.0(4) . .
C12 C8 C9 114.6(5) . .
C12 C8 C5 113.2(4) . .
C9 C8 C5 106.6(4) . .
C8 C9 C4 105.9(5) . .
O3 C10 O1 119.8(5) . .
O3 C10 C11 120.6(5) . .
O1 C10 C11 119.6(5) . .
O3 C10 Dy1 60.7(3) . 6_654
O1 C10 Dy1 59.2(3) . 6_654
C11 C10 Dy1 175.3(4) . 6_654
O7 C12 O2 124.2(5) . .
O7 C12 C8 119.6(4) . .
O2 C12 C8 116.1(5) . .
O6 Dy1 O5 107.73(13) 1_655 5
O6 Dy1 O7 76.22(13) 1_655 6_654
O5 Dy1 O7 81.41(14) 5 6_654
O6 Dy1 O2 157.67(15) 1_655 .
O5 Dy1 O2 78.01(14) 5 .
O7 Dy1 O2 83.56(13) 6_654 .
O6 Dy1 O1 87.30(12) 1_655 .
O5 Dy1 O1 151.29(14) 5 .
O7 Dy1 O1 78.62(12) 6_654 .
O2 Dy1 O1 79.43(12) . .
O6 Dy1 O1 122.90(12) 1_655 5_565
O5 Dy1 O1 97.65(13) 5 5_565
O7 Dy1 O1 159.53(12) 6_654 5_565
O2 Dy1 O1 76.28(13) . 5_565
O1 Dy1 O1 94.00(9) . 5_565
O6 Dy1 O3 76.39(13) 1_655 5_565
O5 Dy1 O3 136.97(14) 5 5_565
O7 Dy1 O3 138.45(12) 6_654 5_565
O2 Dy1 O3 114.69(14) . 5_565
O1 Dy1 O3 69.47(13) . 5_565
O1 Dy1 O3 51.65(11) 5_565 5_565
O6 Dy1 O4 68.21(14) 1_655 .
O5 Dy1 O4 72.66(13) 5 .
O7 Dy1 O4 125.88(12) 6_654 .
O2 Dy1 O4 133.05(13) . .
O1 Dy1 O4 136.04(12) . .
O1 Dy1 O4 72.33(13) 5_565 .
O3 Dy1 O4 69.55(12) 5_565 .
O6 Dy1 C10 99.94(13) 1_655 5_565
O5 Dy1 C10 119.36(16) 5 5_565
O7 Dy1 C10 158.65(14) 6_654 5_565
O2 Dy1 C10 95.45(13) . 5_565
O1 Dy1 C10 80.24(15) . 5_565
O1 Dy1 C10 26.09(11) 5_565 5_565
O3 Dy1 C10 25.58(12) 5_565 5_565
O4 Dy1 C10 69.48(14) . 5_565
C10 O1 Dy1 140.8(3) . .
C10 O1 Dy1 94.7(3) . 6_654
Dy1 O1 Dy1 117.67(10) . 6_654
C12 O2 Dy1 134.0(3) . .
C10 O3 Dy1 93.7(3) . 6_654
C2 O5 Dy1 133.4(4) . 6_554
C2 O6 Dy1 143.4(4) . 1_455
C12 O7 Dy1 146.7(3) . 5_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.539(8) .
C2 O5 1.226(7) .
C2 O6 1.254(6) .
C2 C3 1.534(6) .
C3 C4 1.534(8) .
C3 C5 1.562(6) .
C4 C9 1.528(7) .
C5 C7 1.526(8) .
C5 C6 1.528(8) .
C5 C8 1.549(6) .
C8 C12 1.518(6) .
C8 C9 1.521(7) .
C10 O3 1.249(6) .
C10 O1 1.274(5) .
C10 C11 1.508(7) .
C10 Dy1 2.887(6) 6_654
C12 O7 1.244(6) .
C12 O2 1.267(6) .
Dy1 O6 2.284(3) 1_655
Dy1 O5 2.285(4) 5
Dy1 O7 2.286(4) 6_654
Dy1 O2 2.293(3) .
Dy1 O1 2.380(4) .
Dy1 O1 2.487(4) 5_565
Dy1 O3 2.522(3) 5_565
Dy1 O4 2.525(4) .
Dy1 C10 2.887(6) 5_565
O1 Dy1 2.487(4) 6_654
O3 Dy1 2.522(3) 6_654
O5 Dy1 2.285(4) 6_554
O6 Dy1 2.284(3) 1_455
O7 Dy1 2.286(4) 5_565
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
O5 C2 C3 C4 -169.6(5) . .
O6 C2 C3 C4 10.7(7) . .
O5 C2 C3 C1 -45.7(6) . .
O6 C2 C3 C1 134.5(5) . .
O5 C2 C3 C5 75.8(6) . .
O6 C2 C3 C5 -103.9(5) . .
C2 C3 C4 C9 -153.6(4) . .
C1 C3 C4 C9 84.4(5) . .
C5 C3 C4 C9 -34.2(6) . .
C4 C3 C5 C7 161.2(5) . .
C2 C3 C5 C7 -76.1(6) . .
C1 C3 C5 C7 43.1(6) . .
C4 C3 C5 C6 -76.7(5) . .
C2 C3 C5 C6 46.0(7) . .
C1 C3 C5 C6 165.2(5) . .
C4 C3 C5 C8 40.5(5) . .
C2 C3 C5 C8 163.3(5) . .
C1 C3 C5 C8 -77.6(6) . .
C7 C5 C8 C12 77.1(6) . .
C6 C5 C8 C12 -41.9(6) . .
C3 C5 C8 C12 -159.9(4) . .
C7 C5 C8 C9 -156.0(5) . .
C6 C5 C8 C9 85.0(5) . .
C3 C5 C8 C9 -33.0(6) . .
C12 C8 C9 C4 138.4(5) . .
C5 C8 C9 C4 12.3(6) . .
C3 C4 C9 C8 14.0(6) . .
C9 C8 C12 O7 -24.6(6) . .
C5 C8 C12 O7 98.0(5) . .
C9 C8 C12 O2 157.0(4) . .
C5 C8 C12 O2 -80.5(5) . .
O3 C10 O1 Dy1 143.9(4) . .
C11 C10 O1 Dy1 -38.2(9) . .
Dy1 C10 O1 Dy1 147.0(5) 6_654 .
O3 C10 O1 Dy1 -3.2(6) . 6_654
C11 C10 O1 Dy1 174.8(5) . 6_654
O6 Dy1 O1 C10 -119.7(6) 1_655 .
O5 Dy1 O1 C10 117.0(6) 5 .
O7 Dy1 O1 C10 163.8(6) 6_654 .
O2 Dy1 O1 C10 78.3(6) . .
O1 Dy1 O1 C10 3.1(6) 5_565 .
O3 Dy1 O1 C10 -43.3(5) 5_565 .
O4 Dy1 O1 C10 -65.5(6) . .
C10 Dy1 O1 C10 -19.2(5) 5_565 .
O6 Dy1 O1 Dy1 22.50(17) 1_655 6_654
O5 Dy1 O1 Dy1 -100.8(3) 5 6_654
O7 Dy1 O1 Dy1 -53.97(16) 6_654 6_654
O2 Dy1 O1 Dy1 -139.45(19) . 6_654
O1 Dy1 O1 Dy1 145.31(8) 5_565 6_654
O3 Dy1 O1 Dy1 98.97(18) 5_565 6_654
O4 Dy1 O1 Dy1 76.8(2) . 6_654
C10 Dy1 O1 Dy1 123.07(18) 5_565 6_654
O7 C12 O2 Dy1 32.0(7) . .
C8 C12 O2 Dy1 -149.6(3) . .
O6 Dy1 O2 C12 151.0(4) 1_655 .
O5 Dy1 O2 C12 43.4(4) 5 .
O7 Dy1 O2 C12 125.9(4) 6_654 .
O1 Dy1 O2 C12 -154.5(5) . .
O1 Dy1 O2 C12 -57.7(4) 5_565 .
O3 Dy1 O2 C12 -93.1(5) 5_565 .
O4 Dy1 O2 C12 -8.6(5) . .
C10 Dy1 O2 C12 -75.5(5) 5_565 .
O1 C10 O3 Dy1 3.1(5) . 6_654
C11 C10 O3 Dy1 -174.8(5) . 6_654
O6 C2 O5 Dy1 -0.9(8) . 6_554
C3 C2 O5 Dy1 179.4(3) . 6_554
O5 C2 O6 Dy1 51.7(9) . 1_455
C3 C2 O6 Dy1 -128.6(5) . 1_455
O2 C12 O7 Dy1 -0.5(9) . 5_565
C8 C12 O7 Dy1 -178.8(4) . 5_565
