#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506091.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_4506091
loop_
_publ_author_name
'Zhu, Yan'
'Luo, Feng'
'Song, Yu-mei'
'Feng, Xue-feng'
'Luo, Ming-biao'
'Liao, Zhen-wei'
'Sun, Gong-ming'
'Tian, Xiao-zhao'
'Yuan, Zi-Jun'
_publ_section_title
;
 The First One-Pot Synthesis of Multinuclear 3d-4f Metal--Organic
 Compounds Involving a Polytopic N,O-Donor Ligand Formed in Situ
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2158
_journal_paper_doi               10.1021/cg3002509
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C120 H86 Dy2 Fe4 N12 O14'
_chemical_formula_weight         2468.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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            1
_cell_length_a                   13.3242(4)
_cell_length_b                   13.3242(4)
_cell_length_c                   18.4954(11)
_cell_measurement_reflns_used    4484
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.06
_cell_volume                     2843.7(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13247
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236
_refine_diff_density_max         1.799
_refine_diff_density_min         -4.955
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.1191
_refine_ls_shift/su_max          0.730
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0159P)²+68.1585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2344
_reflns_number_gt                1418
_reflns_number_total             1726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3002509_si_002.cif
_cod_data_source_block           3
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_original_formula_sum        'C120 H86 Fe4 Dy2 N12 O14'
_cod_database_code               4506091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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 0.5665(10) 0.7743(10) 0.6412(6) 0.035(2) Uani 1 1 d .
C2 C 0.6711(13) 0.8406(14) 0.6801(7) 0.058(3) Uani 1 1 d .
C3 C 0.5702(12) 0.7232(11) 0.5753(7) 0.049(3) Uani 1 1 d .
C4 C 0.6740(13) 0.7361(13) 0.5493(7) 0.057(4) Uani 1 1 d .
C5 C 0.6701(19) 0.6848(16) 0.4798(8) 0.076(5) Uani 1 1 d .
H5 H 0.7365 0.6886 0.4609 0.25(15) Uiso 1 1 calc R
C6 C 0.7775(15) 0.7985(17) 0.5921(8) 0.080(5) Uani 1 1 d .
H6 H 0.8468 0.8046 0.5770 0.08(5) Uiso 1 1 calc R
C7 C 0.7723(16) 0.8473(17) 0.6536(9) 0.079(5) Uani 1 1 d .
H7 H 0.8400 0.8882 0.6805 0.8(7) Uiso 1 1 calc R
C8 C 0.6670(19) 0.9027(19) 0.7500 0.059(5) Uani 1 2 d S
H8 H 0.593(18) 0.902(18) 1(230) 0.071 Uiso 1 2 calc S
C9 C 0.7662(15) 1.033(2) 0.7500 0.078(7) Uani 1 2 d S
H9A H 0.7784 1.0633 0.7984 0.117 Uiso 0.50 1 calc PR
H9B H 0.7442 1.0776 0.7196 0.117 Uiso 0.50 1 calc PR
H9C H 0.8364 1.0390 0.7320 0.117 Uiso 0.50 1 calc PR
C10 C 0.4717(15) 0.6218(13) 0.4729(7) 0.069(4) Uani 1 1 d .
H10 H 0.4023 0.5805 0.4478 0.00(2) Uiso 1 1 calc R
C11 C 0.5691(17) 0.6310(15) 0.4421(8) 0.076(5) Uani 1 1 d .
H11 H 0.5664 0.6011 0.3963 0.05(4) Uiso 1 1 calc R
Dy1 Dy 0.3333 0.6667 0.7500 0.0704(7) Uani 1 6 d S
Fe1 Fe 0.3333 0.6667 0.58739(12) 0.0364(7) Uani 1 3 d S
N2 N 0.4693(11) 0.6677(10) 0.5362(5) 0.056(3) Uani 1 1 d .
O1 O 0.4680(7) 0.7644(7) 0.6612(4) 0.0419(19) Uani 1 1 d .
O2 O 0.104(2) 0.501(2) 0.7500 0.020(6) Uani 0.33 2 d SP
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'
Fe Fe 0.3463 0.8444 '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
O1 C1 C3 118.2(11) . .
O1 C1 C2 123.0(11) . .
C3 C1 C2 118.6(11) . .
C7 C2 C1 118.7(13) . .
C7 C2 C8 123.3(16) . .
C1 C2 C8 118.0(13) . .
N2 C3 C4 122.0(12) . .
N2 C3 C1 117.1(11) . .
C4 C3 C1 120.8(13) . .
C3 C4 C6 119.2(13) . .
C3 C4 C5 116.7(15) . .
C6 C4 C5 124.1(15) . .
C11 C5 C4 119.9(16) . .
C7 C6 C4 119.0(16) . .
C6 C7 C2 123.6(18) . .
C2 C8 C2 113.0(18) . 10_557
C2 C8 C9 110.9(11) . .
C2 C8 C9 110.9(11) 10_557 .
N2 C10 C11 124.5(16) . .
C5 C11 C10 118.7(14) . .
O1 Dy1 O1 91.3(4) 2_665 11_667
O1 Dy1 O1 139.08(15) 2_665 10_557
O1 Dy1 O1 74.5(3) 11_667 10_557
O1 Dy1 O1 74.5(3) 2_665 3_565
O1 Dy1 O1 139.08(15) 11_667 3_565
O1 Dy1 O1 139.08(15) 10_557 3_565
O1 Dy1 O1 74.5(3) 2_665 .
O1 Dy1 O1 139.08(15) 11_667 .
O1 Dy1 O1 91.3(4) 10_557 .
O1 Dy1 O1 74.5(3) 3_565 .
O1 Dy1 O1 139.08(15) 2_665 12_567
O1 Dy1 O1 74.5(3) 11_667 12_567
O1 Dy1 O1 74.5(3) 10_557 12_567
O1 Dy1 O1 91.3(4) 3_565 12_567
O1 Dy1 O1 139.08(15) . 12_567
O1 Dy1 O2 69.7(4) 2_665 3_565
O1 Dy1 O2 69.7(4) 11_667 3_565
O1 Dy1 O2 69.4(4) 10_557 3_565
O1 Dy1 O2 134.35(19) 3_565 3_565
O1 Dy1 O2 69.4(4) . 3_565
O1 Dy1 O2 134.35(19) 12_567 3_565
O1 Dy1 O2 69.4(4) 2_665 .
O1 Dy1 O2 69.4(4) 11_667 .
O1 Dy1 O2 134.35(19) 10_557 .
O1 Dy1 O2 69.7(4) 3_565 .
O1 Dy1 O2 134.35(19) . .
O1 Dy1 O2 69.7(4) 12_567 .
O2 Dy1 O2 120.000(4) 3_565 .
O1 Dy1 O2 134.35(19) 2_665 2_665
O1 Dy1 O2 134.35(19) 11_667 2_665
O1 Dy1 O2 69.7(4) 10_557 2_665
O1 Dy1 O2 69.4(4) 3_565 2_665
O1 Dy1 O2 69.7(4) . 2_665
O1 Dy1 O2 69.4(4) 12_567 2_665
O2 Dy1 O2 120.000(15) 3_565 2_665
O2 Dy1 O2 120.000(11) . 2_665
O1 Dy1 Fe1 44.35(19) 2_665 .
O1 Dy1 Fe1 135.65(19) 11_667 .
O1 Dy1 Fe1 135.65(19) 10_557 .
O1 Dy1 Fe1 44.35(19) 3_565 .
O1 Dy1 Fe1 44.35(19) . .
O1 Dy1 Fe1 135.65(19) 12_567 .
O2 Dy1 Fe1 90.000(1) 3_565 .
O2 Dy1 Fe1 90.000(1) . .
O2 Dy1 Fe1 90.0 2_665 .
O1 Dy1 Fe1 135.65(19) 2_665 10_557
O1 Dy1 Fe1 44.35(19) 11_667 10_557
O1 Dy1 Fe1 44.35(19) 10_557 10_557
O1 Dy1 Fe1 135.65(19) 3_565 10_557
O1 Dy1 Fe1 135.65(19) . 10_557
O1 Dy1 Fe1 44.35(19) 12_567 10_557
O2 Dy1 Fe1 90.000(1) 3_565 10_557
O2 Dy1 Fe1 90.000(1) . 10_557
O2 Dy1 Fe1 90.0 2_665 10_557
Fe1 Dy1 Fe1 180.0 . 10_557
N2 Fe1 N2 100.2(4) 2_665 3_565
N2 Fe1 N2 100.2(4) 2_665 .
N2 Fe1 N2 100.2(4) 3_565 .
N2 Fe1 O1 79.5(4) 2_665 2_665
N2 Fe1 O1 97.8(4) 3_565 2_665
N2 Fe1 O1 161.8(4) . 2_665
N2 Fe1 O1 97.8(4) 2_665 .
N2 Fe1 O1 161.8(4) 3_565 .
N2 Fe1 O1 79.5(4) . .
O1 Fe1 O1 82.6(3) 2_665 .
N2 Fe1 O1 161.8(4) 2_665 3_565
N2 Fe1 O1 79.5(4) 3_565 3_565
N2 Fe1 O1 97.8(4) . 3_565
O1 Fe1 O1 82.6(3) 2_665 3_565
O1 Fe1 O1 82.6(3) . 3_565
N2 Fe1 Dy1 117.7(3) 2_665 .
N2 Fe1 Dy1 117.7(3) 3_565 .
N2 Fe1 Dy1 117.7(3) . .
O1 Fe1 Dy1 49.6(2) 2_665 .
O1 Fe1 Dy1 49.6(2) . .
O1 Fe1 Dy1 49.6(2) 3_565 .
C10 N2 C3 118.0(13) . .
C10 N2 Fe1 129.2(12) . .
C3 N2 Fe1 112.7(8) . .
C1 O1 Fe1 112.4(7) . .
C1 O1 Dy1 136.1(7) . .
Fe1 O1 Dy1 86.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.305(13) .
C1 C3 1.409(16) .
C1 C2 1.417(18) .
C2 C7 1.396(19) .
C2 C8 1.551(18) .
C3 N2 1.372(17) .
C3 C4 1.392(18) .
C4 C6 1.44(2) .
C4 C5 1.445(19) .
C5 C11 1.36(2) .
C6 C7 1.33(2) .
C8 C2 1.551(18) 10_557
C8 C9 1.57(3) .
C10 N2 1.329(15) .
C10 C11 1.36(2) .
Dy1 O1 2.297(7) 2_665
Dy1 O1 2.297(7) 11_667
Dy1 O1 2.297(7) 10_557
Dy1 O1 2.297(7) 3_565
Dy1 O1 2.297(7) .
Dy1 O1 2.297(7) 12_567
Dy1 O2 2.74(2) 3_565
Dy1 O2 2.74(2) .
Dy1 O2 2.74(2) 2_665
Dy1 Fe1 3.008(2) .
Dy1 Fe1 3.008(2) 10_557
Fe1 N2 2.038(11) 2_665
Fe1 N2 2.038(11) 3_565
Fe1 N2 2.038(11) .
Fe1 O1 2.108(8) 2_665
Fe1 O1 2.108(8) .
Fe1 O1 2.108(8) 3_565
