#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:44:41 +0100 (vie 25 de mar de 2016) $
#$Revision: 179861 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/57/7015753.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_7015753
loop_
_publ_author_name
'Chen, Gong-Jun'
'Gao, Chun-Yan'
'Tian, Jin-Lei'
'Tang, Jinkui'
'Gu, Wen'
'Liu, Xin'
'Yan, Shi-Ping'
'Liao, Dai-Zheng'
'Cheng, Peng'
_publ_section_title
;
 Coordination-perturbed single-molecule magnet behaviour of mononuclear
 dysprosium complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5579
_journal_page_last               5583
_journal_paper_doi               10.1039/c1dt10050e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C29 H25 Dy N6 O9'
_chemical_formula_weight         764.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 123.63(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.193(2)
_cell_length_b                   9.5690(19)
_cell_length_c                   15.559(5)
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.39
_cell_measurement_theta_min      6.10
_cell_volume                     1387.5(7)
_computing_cell_refinement       crystalclear
_computing_data_collection       'crystalclear(Rigaku/MSC Inc., 2005)'
_computing_data_reduction        crystalclear
_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      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'rigaku saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_T_max  0.6081
_exptl_absorpt_correction_T_min  0.6081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.751
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0310
_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)+(0.0617P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                2356
_reflns_number_total             2460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10050e.txt
_cod_data_source_block           a2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1387.5(6)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7015753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.5000 0.38597(3) 0.2500 0.02320(15) Uani 1 2 d S . .
O4 O 0.7131(4) 0.3042(4) 0.2540(3) 0.0413(9) Uani 1 1 d . . .
O5 O 0.5511(5) 0.3697(4) 0.1010(3) 0.0422(10) Uani 1 1 d . . .
O6 O 0.7299(6) 0.2475(5) 0.1272(4) 0.0699(14) Uani 1 1 d . . .
O10 O 0.5949(4) 0.1944(3) 0.3555(3) 0.0358(8) Uani 1 1 d . . .
N1 N 0.3828(5) 0.6074(3) 0.2689(4) 0.0273(10) Uani 1 1 d . . .
N2 N 0.2853(4) 0.4856(4) 0.0847(3) 0.0270(9) Uani 1 1 d . . .
N5 N 0.6666(5) 0.3061(5) 0.1597(4) 0.0376(10) Uani 1 1 d . . .
C1 C 0.4285(6) 0.6665(5) 0.3584(4) 0.0329(11) Uani 1 1 d . . .
H1 H 0.5106 0.6309 0.4171 0.039 Uiso 1 1 calc R . .
C2 C 0.3601(6) 0.7793(5) 0.3695(4) 0.0381(12) Uani 1 1 d . . .
H2 H 0.3960 0.8178 0.4342 0.046 Uiso 1 1 calc R . .
C3 C 0.2398(7) 0.8328(6) 0.2842(5) 0.0443(14) Uani 1 1 d . . .
H3 H 0.1928 0.9085 0.2903 0.053 Uiso 1 1 calc R . .
C4 C 0.1879(6) 0.7737(5) 0.1883(4) 0.0346(11) Uani 1 1 d . . .
C5 C 0.0628(6) 0.8231(6) 0.0950(5) 0.0461(14) Uani 1 1 d . . .
H5 H 0.0119 0.8976 0.0981 0.055 Uiso 1 1 calc R . .
C6 C 0.2634(5) 0.6600(5) 0.1837(4) 0.0269(10) Uani 1 1 d . . .
C7 C 0.0172(6) 0.7660(6) 0.0043(5) 0.0426(13) Uani 1 1 d . . .
H7 H -0.0641 0.8012 -0.0551 0.051 Uiso 1 1 calc R . .
C8 C 0.2121(6) 0.5978(5) 0.0865(4) 0.0276(11) Uani 1 1 d . . .
C9 C 0.0918(6) 0.6513(6) -0.0027(4) 0.0333(11) Uani 1 1 d . . .
C10 C 0.0454(6) 0.5871(6) -0.0961(5) 0.0403(14) Uani 1 1 d . . .
H10 H -0.0353 0.6198 -0.1570 0.048 Uiso 1 1 calc R . .
C11 C 0.1196(6) 0.4761(6) -0.0970(4) 0.0422(13) Uani 1 1 d . . .
H11 H 0.0903 0.4322 -0.1591 0.051 Uiso 1 1 calc R . .
C12 C 0.2384(6) 0.4280(6) -0.0062(4) 0.0347(11) Uani 1 1 d . . .
H12 H 0.2878 0.3518 -0.0087 0.042 Uiso 1 1 calc R . .
C25 C 0.6720(7) -0.0195(6) 0.4411(5) 0.0477(14) Uani 1 1 d . . .
H25A H 0.6261 -0.0184 0.4780 0.071 Uiso 1 1 calc R . .
H25B H 0.7667 0.0190 0.4839 0.071 Uiso 1 1 calc R . .
H25C H 0.6781 -0.1139 0.4230 0.071 Uiso 1 1 calc R . .
C26 C 0.5860(6) 0.0665(5) 0.3447(4) 0.0303(11) Uani 1 1 d . . .
C27 C 0.5000 -0.0011(8) 0.2500 0.0371(17) Uani 1 2 d S . .
H27 H 0.5000 -0.0983 0.2500 0.044 Uiso 1 2 calc SR . .
O12 O 1.0000 0.0942(7) 0.2500 0.103(4) Uani 1 2 d S . .
H12A H 0.9369 0.0402 0.1963 0.123 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'
Dy Dy -0.1892 4.4098 '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'
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
_geom_angle_publ_flag
O10 Dy1 O10 73.76(18) 2_655 . ?
O10 Dy1 O4 70.84(13) 2_655 2_655 ?
O10 Dy1 O4 79.82(13) . 2_655 ?
O10 Dy1 O4 79.82(13) 2_655 . ?
O10 Dy1 O4 70.84(13) . . ?
O4 Dy1 O4 143.20(18) 2_655 . ?
O10 Dy1 N2 145.98(13) 2_655 2_655 ?
O10 Dy1 N2 76.81(13) . 2_655 ?
O4 Dy1 N2 120.09(12) 2_655 2_655 ?
O4 Dy1 N2 74.67(12) . 2_655 ?
O10 Dy1 N2 76.81(13) 2_655 . ?
O10 Dy1 N2 145.98(13) . . ?
O4 Dy1 N2 74.67(12) 2_655 . ?
O4 Dy1 N2 120.09(12) . . ?
N2 Dy1 N2 135.90(18) 2_655 . ?
O10 Dy1 N1 129.45(13) 2_655 2_655 ?
O10 Dy1 N1 132.21(14) . 2_655 ?
O4 Dy1 N1 142.70(13) 2_655 2_655 ?
O4 Dy1 N1 73.77(13) . 2_655 ?
N2 Dy1 N1 63.49(14) 2_655 2_655 ?
N2 Dy1 N1 80.38(14) . 2_655 ?
O10 Dy1 N1 132.21(14) 2_655 . ?
O10 Dy1 N1 129.45(13) . . ?
O4 Dy1 N1 73.77(13) 2_655 . ?
O4 Dy1 N1 142.70(13) . . ?
N2 Dy1 N1 80.38(14) 2_655 . ?
N2 Dy1 N1 63.49(13) . . ?
N1 Dy1 N1 70.40(18) 2_655 . ?
O10 Dy1 O5 109.66(12) 2_655 2_655 ?
O10 Dy1 O5 64.56(12) . 2_655 ?
O4 Dy1 O5 48.72(13) 2_655 2_655 ?
O4 Dy1 O5 128.53(13) . 2_655 ?
N2 Dy1 O5 71.43(13) 2_655 2_655 ?
N2 Dy1 O5 111.23(13) . 2_655 ?
N1 Dy1 O5 120.58(12) 2_655 2_655 ?
N1 Dy1 O5 65.57(12) . 2_655 ?
O10 Dy1 O5 64.56(12) 2_655 . ?
O10 Dy1 O5 109.66(12) . . ?
O4 Dy1 O5 128.53(13) 2_655 . ?
O4 Dy1 O5 48.72(13) . . ?
N2 Dy1 O5 111.23(13) 2_655 . ?
N2 Dy1 O5 71.43(13) . . ?
N1 Dy1 O5 65.57(12) 2_655 . ?
N1 Dy1 O5 120.58(12) . . ?
O5 Dy1 O5 173.33(15) 2_655 . ?
N5 O4 Dy1 101.3(3) . . ?
N5 O5 Dy1 91.5(3) . . ?
C26 O10 Dy1 136.6(3) . . ?
C1 N1 C6 118.1(4) . . ?
C1 N1 Dy1 123.1(4) . . ?
C6 N1 Dy1 118.7(3) . . ?
C12 N2 C8 117.5(4) . . ?
C12 N2 Dy1 121.2(3) . . ?
C8 N2 Dy1 121.2(3) . . ?
O6 N5 O5 121.8(5) . . ?
O6 N5 O4 121.4(5) . . ?
O5 N5 O4 116.9(4) . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C6 117.8(5) . . ?
C3 C4 C5 123.3(5) . . ?
C6 C4 C5 119.0(5) . . ?
C7 C5 C4 121.9(5) . . ?
C7 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N1 C6 C4 122.3(5) . . ?
N1 C6 C8 119.0(4) . . ?
C4 C6 C8 118.7(5) . . ?
C5 C7 C9 120.4(5) . . ?
C5 C7 H7 119.8 . . ?
C9 C7 H7 119.8 . . ?
N2 C8 C9 122.2(5) . . ?
N2 C8 C6 117.4(5) . . ?
C9 C8 C6 120.4(5) . . ?
C10 C9 C8 118.4(5) . . ?
C10 C9 C7 121.9(5) . . ?
C8 C9 C7 119.6(5) . . ?
C11 C10 C9 118.9(5) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N2 C12 C11 122.9(5) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O10 C26 C27 124.1(5) . . ?
O10 C26 C25 116.7(4) . . ?
C27 C26 C25 119.2(5) . . ?
C26 C27 C26 124.8(7) . 2_655 ?
C26 C27 H27 117.6 . . ?
C26 C27 H27 117.6 2_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O10 2.292(3) 2_655 ?
Dy1 O10 2.292(3) . ?
Dy1 O4 2.479(4) 2_655 ?
Dy1 O4 2.479(4) . ?
Dy1 N2 2.540(4) 2_655 ?
Dy1 N2 2.540(4) . ?
Dy1 N1 2.593(4) 2_655 ?
Dy1 N1 2.593(4) . ?
Dy1 O5 2.682(4) 2_655 ?
Dy1 O5 2.682(4) . ?
O4 N5 1.256(6) . ?
O5 N5 1.252(6) . ?
O6 N5 1.213(6) . ?
O10 C26 1.232(6) . ?
N1 C1 1.317(7) . ?
N1 C6 1.354(7) . ?
N2 C12 1.326(6) . ?
N2 C8 1.360(6) . ?
C1 C2 1.387(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.403(7) . ?
C4 C5 1.428(8) . ?
C5 C7 1.324(8) . ?
C5 H5 0.9300 . ?
C6 C8 1.418(8) . ?
C7 C9 1.419(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(8) . ?
C9 C10 1.386(8) . ?
C10 C11 1.353(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C25 C26 1.501(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.394(6) . ?
C27 C26 1.394(6) 2_655 ?
C27 H27 0.9300 . ?
O12 H12A 0.9001 . ?
