#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180514 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/83/7218301.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_7218301
loop_
_publ_author_name
'Zhu, Wenhua'
'Zhang, Yan'
'Guo, Zhen'
'Wang, Shen'
'Wang, Juan'
'Huang, Yanli'
'Liu, Li'
'Fan, Yuqiao'
'Cao, Feng'
'Xiang, Suwei'
_publ_section_title
;
 A simple route to 1D ferromagnetic Dy-containing compound showing
 magnetic relaxation behaviour
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA08729A
_journal_year                    2014
_chemical_formula_sum            'C21 H15 N6 O21 Y'
_chemical_formula_weight         776.30
_chemical_name_common            '[Y(3,5-Dnbz)3(H2O)2]H2O,12oct27d'
_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                107.747(2)
_cell_angle_beta                 90.548(2)
_cell_angle_gamma                93.464(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2897(10)
_cell_length_b                   11.5182(13)
_cell_length_c                   13.7146(15)
_cell_measurement_reflns_used    2800
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.57
_cell_measurement_theta_min      2.66
_cell_volume                     1394.5(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10156
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  0.6672
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_recrystallization_method 'Hydrothermal method'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0008(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6544
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0380
_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)+(0.0356P)²+0.1125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                5275
_reflns_number_total             6544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra08729a2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218301
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
Y1 Y 0.26945(2) -0.01146(2) 0.008392(18) 0.02050(8) Uani 1 1 d .
C1 C 0.0307(2) 0.1622(2) 0.14773(18) 0.0223(5) Uani 1 1 d .
C3 C -0.1416(3) 0.3014(2) 0.25719(19) 0.0279(6) Uani 1 1 d .
H3A H -0.2177 0.2460 0.2260 0.033 Uiso 1 1 calc R
C8 C 0.5360(2) 0.2325(2) 0.04928(19) 0.0242(5) Uani 1 1 d .
C2 C 0.0000(2) 0.2761(2) 0.23137(19) 0.0238(5) Uani 1 1 d .
C9 C 0.4892(3) 0.3611(2) 0.08403(18) 0.0239(5) Uani 1 1 d .
C10 C 0.3433(3) 0.3823(2) 0.0825(2) 0.0278(6) Uani 1 1 d .
H10A H 0.2737 0.3176 0.0611 0.033 Uiso 1 1 calc R
C4 C -0.1669(3) 0.4100(2) 0.3297(2) 0.0316(6) Uani 1 1 d .
C6 C 0.0799(3) 0.4692(2) 0.3487(2) 0.0301(6) Uani 1 1 d .
C7 C 0.1122(3) 0.3597(2) 0.27902(19) 0.0274(6) Uani 1 1 d .
H7A H 0.2075 0.3424 0.2644 0.033 Uiso 1 1 calc R
C5 C -0.0586(3) 0.4971(2) 0.3760(2) 0.0347(6) Uani 1 1 d .
H5A H -0.0783 0.5711 0.4233 0.042 Uiso 1 1 calc R
C14 C 0.5917(3) 0.4586(2) 0.11701(19) 0.0271(6) Uani 1 1 d .
H14A H 0.6894 0.4452 0.1176 0.033 Uiso 1 1 calc R
C13 C 0.5458(3) 0.5759(2) 0.14900(19) 0.0284(6) Uani 1 1 d .
C11 C 0.3044(3) 0.5019(2) 0.1137(2) 0.0294(6) Uani 1 1 d .
C12 C 0.4028(3) 0.6006(2) 0.1484(2) 0.0321(6) Uani 1 1 d .
H12A H 0.3741 0.6802 0.1703 0.039 Uiso 1 1 calc R
C15 C 0.4781(3) -0.0337(2) -0.19717(19) 0.0244(5) Uani 1 1 d .
C16 C 0.4855(3) -0.0792(2) -0.31185(19) 0.0268(6) Uani 1 1 d .
C21 C 0.6157(3) -0.1206(2) -0.3543(2) 0.0311(6) Uani 1 1 d .
H21A H 0.6954 -0.1187 -0.3122 0.037 Uiso 1 1 calc R
C17 C 0.3683(3) -0.0812(2) -0.3756(2) 0.0297(6) Uani 1 1 d .
H17A H 0.2807 -0.0538 -0.3486 0.036 Uiso 1 1 calc R
C18 C 0.3841(3) -0.1247(2) -0.4805(2) 0.0316(6) Uani 1 1 d .
C20 C 0.6250(3) -0.1644(2) -0.4593(2) 0.0344(6) Uani 1 1 d .
C19 C 0.5104(3) -0.1676(2) -0.5252(2) 0.0357(6) Uani 1 1 d .
H19A H 0.5181 -0.1972 -0.5959 0.043 Uiso 1 1 calc R
N1 N -0.3181(3) 0.4350(2) 0.3592(2) 0.0462(7) Uani 1 1 d .
N2 N 0.1982(3) 0.5610(2) 0.39462(19) 0.0407(6) Uani 1 1 d .
N3 N 0.1497(2) 0.5243(2) 0.1099(2) 0.0403(6) Uani 1 1 d .
N4 N 0.6558(3) 0.6792(2) 0.18125(19) 0.0381(6) Uani 1 1 d .
N5 N 0.2628(3) -0.1209(2) -0.54961(19) 0.0414(6) Uani 1 1 d .
N6 N 0.7641(3) -0.2063(2) -0.5034(2) 0.0474(7) Uani 1 1 d .
O2 O -0.07172(17) 0.10738(16) 0.08914(14) 0.0315(4) Uani 1 1 d .
O1 O 0.15858(17) 0.13140(16) 0.14006(14) 0.0313(4) Uani 1 1 d .
O13 O 0.3162(2) 0.5480(2) 0.35556(19) 0.0602(7) Uani 1 1 d .
O10 O -0.4133(2) 0.3595(2) 0.31567(19) 0.0589(6) Uani 1 1 d .
O12 O 0.1711(2) 0.6467(2) 0.46931(17) 0.0567(6) Uani 1 1 d .
O7 O 0.17128(19) 0.13434(17) -0.06625(15) 0.0329(4) Uani 1 1 d D
O4 O 0.66838(17) 0.21805(15) 0.03791(14) 0.0310(4) Uani 1 1 d .
O3 O 0.44131(18) 0.14639(16) 0.03488(14) 0.0304(4) Uani 1 1 d .
O8 O 0.12591(19) -0.12707(18) 0.10561(16) 0.0337(4) Uani 1 1 d D
O11 O -0.3371(3) 0.5286(2) 0.4270(2) 0.0910(10) Uani 1 1 d .
O9 O -0.0193(4) -0.0661(5) 0.2890(3) 0.1145(14) Uani 1 1 d D
O5 O 0.35810(17) -0.04434(16) -0.15861(13) 0.0286(4) Uani 1 1 d .
O14 O 0.0630(2) 0.4370(2) 0.0800(2) 0.0546(6) Uani 1 1 d .
O17 O 0.7815(2) 0.6565(2) 0.17977(19) 0.0578(6) Uani 1 1 d .
O16 O 0.6144(2) 0.78262(18) 0.20659(19) 0.0561(6) Uani 1 1 d .
O15 O 0.1182(2) 0.6305(2) 0.1381(2) 0.0759(8) Uani 1 1 d .
O18 O 0.1564(2) -0.0703(2) -0.51155(18) 0.0583(6) Uani 1 1 d .
O21 O 0.8587(3) -0.2175(3) -0.44586(19) 0.0679(7) Uani 1 1 d .
O19 O 0.2766(3) -0.1657(2) -0.64136(17) 0.0644(7) Uani 1 1 d .
O20 O 0.7771(3) -0.2284(3) -0.59474(18) 0.0735(8) Uani 1 1 d .
O6 O 0.59503(17) 0.00985(17) -0.14977(13) 0.0300(4) Uani 1 1 d .
H72 H 0.075(2) 0.144(3) -0.070(3) 0.087(13) Uiso 1 1 d D
H81 H 0.157(4) -0.2034(19) 0.095(3) 0.076(12) Uiso 1 1 d D
H71 H 0.212(3) 0.131(4) -0.1283(19) 0.093(15) Uiso 1 1 d D
H82 H 0.109(5) -0.094(3) 0.1765(16) 0.122(18) Uiso 1 1 d D
H91 H 0.034(3) 0.006(2) 0.309(2) 0.034(10) Uiso 1 1 d D
H92 H -0.024(11) -0.097(7) 0.347(4) 0.45(8) Uiso 1 1 d D
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'
Y Y -2.7962 3.5667 '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
O2 Y1 O3 144.31(7) 2 .
O2 Y1 O6 142.12(6) 2 2_655
O3 Y1 O6 73.42(6) . 2_655
O2 Y1 O1 100.06(6) 2 .
O3 Y1 O1 81.91(6) . .
O6 Y1 O1 77.89(6) 2_655 .
O2 Y1 O5 79.03(6) 2 .
O3 Y1 O5 78.45(6) . .
O6 Y1 O5 125.18(6) 2_655 .
O1 Y1 O5 142.52(6) . .
O2 Y1 O4 79.31(6) 2 2_655
O3 Y1 O4 121.59(6) . 2_655
O6 Y1 O4 79.03(6) 2_655 2_655
O1 Y1 O4 139.94(6) . 2_655
O5 Y1 O4 77.22(6) . 2_655
O2 Y1 O7 72.95(6) 2 .
O3 Y1 O7 73.66(6) . .
O6 Y1 O7 138.55(6) 2_655 .
O1 Y1 O7 73.18(7) . .
O5 Y1 O7 70.79(6) . .
O4 Y1 O7 140.79(7) 2_655 .
O2 Y1 O8 71.41(7) 2 .
O3 Y1 O8 140.44(7) . .
O6 Y1 O8 71.98(6) 2_655 .
O1 Y1 O8 72.64(7) . .
O5 Y1 O8 138.48(6) . .
O4 Y1 O8 69.27(6) 2_655 .
O7 Y1 O8 124.32(6) . .
O2 C1 O1 124.9(2) . .
O2 C1 C2 117.5(2) . .
O1 C1 C2 117.6(2) . .
C4 C3 C2 118.7(2) . .
C4 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
O3 C8 O4 123.9(2) . .
O3 C8 C9 118.3(2) . .
O4 C8 C9 117.9(2) . .
C7 C2 C3 119.8(2) . .
C7 C2 C1 120.0(2) . .
C3 C2 C1 120.1(2) . .
C14 C9 C10 120.1(2) . .
C14 C9 C8 119.8(2) . .
C10 C9 C8 120.1(2) . .
C11 C10 C9 118.4(2) . .
C11 C10 H10A 120.8 . .
C9 C10 H10A 120.8 . .
C3 C4 C5 123.0(2) . .
C3 C4 N1 118.5(2) . .
C5 C4 N1 118.5(2) . .
C5 C6 C7 122.8(2) . .
C5 C6 N2 118.2(2) . .
C7 C6 N2 118.9(2) . .
C6 C7 C2 118.8(2) . .
C6 C7 H7A 120.6 . .
C2 C7 H7A 120.6 . .
C6 C5 C4 116.6(2) . .
C6 C5 H5A 121.7 . .
C4 C5 H5A 121.7 . .
C13 C14 C9 118.7(2) . .
C13 C14 H14A 120.6 . .
C9 C14 H14A 120.6 . .
C12 C13 C14 122.9(2) . .
C12 C13 N4 118.7(2) . .
C14 C13 N4 118.3(2) . .
C12 C11 C10 123.0(2) . .
C12 C11 N3 118.6(2) . .
C10 C11 N3 118.4(2) . .
C13 C12 C11 116.8(2) . .
C13 C12 H12A 121.6 . .
C11 C12 H12A 121.6 . .
O5 C15 O6 126.8(2) . .
O5 C15 C16 117.5(2) . .
O6 C15 C16 115.7(2) . .
C17 C16 C21 119.6(2) . .
C17 C16 C15 122.3(2) . .
C21 C16 C15 118.1(2) . .
C20 C21 C16 119.3(2) . .
C20 C21 H21A 120.3 . .
C16 C21 H21A 120.3 . .
C18 C17 C16 118.6(2) . .
C18 C17 H17A 120.7 . .
C16 C17 H17A 120.7 . .
C19 C18 C17 123.4(2) . .
C19 C18 N5 117.2(2) . .
C17 C18 N5 119.3(2) . .
C21 C20 C19 122.6(3) . .
C21 C20 N6 118.8(3) . .
C19 C20 N6 118.5(3) . .
C18 C19 C20 116.4(3) . .
C18 C19 H19A 121.8 . .
C20 C19 H19A 121.8 . .
O11 N1 O10 124.7(3) . .
O11 N1 C4 117.3(3) . .
O10 N1 C4 118.0(2) . .
O13 N2 O12 124.3(2) . .
O13 N2 C6 118.2(2) . .
O12 N2 C6 117.5(2) . .
O14 N3 O15 124.5(2) . .
O14 N3 C11 118.4(2) . .
O15 N3 C11 117.1(3) . .
O17 N4 O16 123.9(2) . .
O17 N4 C13 118.2(2) . .
O16 N4 C13 117.9(2) . .
O19 N5 O18 123.9(3) . .
O19 N5 C18 118.0(3) . .
O18 N5 C18 118.0(2) . .
O20 N6 O21 123.7(3) . .
O20 N6 C20 118.2(3) . .
O21 N6 C20 118.1(3) . .
C1 O2 Y1 175.95(16) . 2
C1 O1 Y1 130.62(15) . .
Y1 O7 H72 123(2) . .
Y1 O7 H71 112(2) . .
H72 O7 H71 110(2) . .
C8 O4 Y1 114.79(15) . 2_655
C8 O3 Y1 179.70(19) . .
Y1 O8 H81 112(2) . .
Y1 O8 H82 122(3) . .
H81 O8 H82 108(2) . .
H91 O9 H92 107(3) . .
C15 O5 Y1 136.53(16) . .
C15 O6 Y1 141.95(16) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O2 2.2784(16) 2
Y1 O3 2.2852(16) .
Y1 O6 2.2964(17) 2_655
Y1 O1 2.3363(17) .
Y1 O5 2.3690(17) .
Y1 O4 2.3772(17) 2_655
Y1 O7 2.4321(18) .
Y1 O8 2.4962(19) .
C1 O2 1.246(3) .
C1 O1 1.256(3) .
C1 C2 1.501(3) .
C3 C4 1.375(4) .
C3 C2 1.390(3) .
C3 H3A 0.9300 .
C8 O3 1.253(3) .
C8 O4 1.256(3) .
C8 C9 1.504(3) .
C2 C7 1.386(3) .
C9 C14 1.387(3) .
C9 C10 1.392(3) .
C10 C11 1.384(4) .
C10 H10A 0.9300 .
C4 C5 1.378(4) .
C4 N1 1.486(3) .
C6 C5 1.373(4) .
C6 C7 1.382(3) .
C6 N2 1.471(3) .
C7 H7A 0.9300 .
C5 H5A 0.9300 .
C14 C13 1.383(3) .
C14 H14A 0.9300 .
C13 C12 1.375(4) .
C13 N4 1.476(3) .
C11 C12 1.375(4) .
C11 N3 1.478(3) .
C12 H12A 0.9300 .
C15 O5 1.254(3) .
C15 O6 1.255(3) .
C15 C16 1.502(3) .
C16 C17 1.385(3) .
C16 C21 1.393(3) .
C21 C20 1.378(4) .
C21 H21A 0.9300 .
C17 C18 1.384(4) .
C17 H17A 0.9300 .
C18 C19 1.377(4) .
C18 N5 1.477(4) .
C20 C19 1.382(4) .
C20 N6 1.477(4) .
C19 H19A 0.9300 .
N1 O11 1.213(3) .
N1 O10 1.214(3) .
N2 O13 1.222(3) .
N2 O12 1.227(3) .
N3 O14 1.214(3) .
N3 O15 1.219(3) .
N4 O17 1.211(3) .
N4 O16 1.222(3) .
N5 O19 1.217(3) .
N5 O18 1.218(3) .
N6 O20 1.209(3) .
N6 O21 1.213(3) .
O2 Y1 2.2783(16) 2
O7 H72 0.912(17) .
O7 H71 0.924(18) .
O4 Y1 2.3772(17) 2_655
O8 H81 0.913(17) .
O8 H82 0.949(18) .
O9 H91 0.902(16) .
O9 H92 0.97(2) .
O6 Y1 2.2964(17) 2_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H72 O8 0.912(17) 1.91(2) 2.799(3) 165(3) 2
O7 H71 O16 0.924(18) 2.29(3) 3.090(3) 145(3) 2_665
O8 H82 O9 0.949(18) 1.92(3) 2.782(4) 150(4) .
O8 H81 O15 0.913(17) 2.18(3) 2.956(3) 143(3) 1_545
O9 H92 O18 0.97(2) 2.48(6) 3.187(4) 129(6) 1_556
O9 H92 O20 0.97(2) 2.60(6) 3.326(5) 132(6) 1_456
