#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180514 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/83/7218302.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_7218302
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 Dy N6 O21'
_chemical_formula_weight         849.89
_chemical_name_common            '[Dy(3,5-Dnbz)3(H2O)2]H2O,12jul26c'
_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                107.5990(10)
_cell_angle_beta                 90.4890(10)
_cell_angle_gamma                93.625(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2791(11)
_cell_length_b                   11.4893(14)
_cell_length_c                   13.7207(16)
_cell_measurement_reflns_used    5542
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.76
_cell_measurement_theta_min      2.66
_cell_volume                     1390.9(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 0.991
_diffrn_measured_fraction_theta_max 0.868
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.8072
_exptl_absorpt_correction_T_min  0.5415
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7107
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0315
_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)+(0.0461P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                6421
_reflns_number_total             7107
_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               7218302
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
Dy1 Dy 0.270092(14) -0.012101(11) 0.008576(10) 0.02006(6) Uani 1 1 d .
C1 C 0.0318(3) 0.1627(3) 0.1479(2) 0.0217(6) Uani 1 1 d .
C3 C -0.1406(4) 0.3010(3) 0.2573(3) 0.0280(7) Uani 1 1 d .
H3A H -0.2166 0.2449 0.2264 0.034 Uiso 1 1 calc R
C8 C 0.5379(4) 0.2334(3) 0.0497(2) 0.0236(6) Uani 1 1 d .
C2 C 0.0001(4) 0.2762(3) 0.2315(2) 0.0223(6) Uani 1 1 d .
C9 C 0.4896(4) 0.3614(3) 0.0843(2) 0.0231(6) Uani 1 1 d .
C10 C 0.3440(4) 0.3821(3) 0.0819(2) 0.0265(7) Uani 1 1 d .
H10A H 0.2747 0.3170 0.0593 0.032 Uiso 1 1 calc R
C4 C -0.1672(4) 0.4102(3) 0.3295(3) 0.0312(7) Uani 1 1 d .
C6 C 0.0803(4) 0.4689(3) 0.3489(3) 0.0294(7) Uani 1 1 d .
C7 C 0.1142(4) 0.3595(3) 0.2794(2) 0.0264(7) Uani 1 1 d .
H7A H 0.2096 0.3422 0.2651 0.032 Uiso 1 1 calc R
C5 C -0.0589(4) 0.4974(3) 0.3760(3) 0.0342(8) Uani 1 1 d .
H5A H -0.0785 0.5714 0.4232 0.041 Uiso 1 1 calc R
C14 C 0.5922(4) 0.4598(3) 0.1174(3) 0.0258(7) Uani 1 1 d .
H14A H 0.6902 0.4472 0.1183 0.031 Uiso 1 1 calc R
C13 C 0.5448(4) 0.5766(3) 0.1490(3) 0.0288(7) Uani 1 1 d .
C11 C 0.3041(4) 0.5011(3) 0.1137(3) 0.0284(7) Uani 1 1 d .
C12 C 0.4024(4) 0.6013(3) 0.1490(3) 0.0305(7) Uani 1 1 d .
H12A H 0.3734 0.6809 0.1714 0.037 Uiso 1 1 calc R
C15 C 0.4776(4) -0.0336(3) -0.1976(2) 0.0237(6) Uani 1 1 d .
C16 C 0.4860(4) -0.0794(3) -0.3128(2) 0.0246(6) Uani 1 1 d .
C21 C 0.6158(4) -0.1210(3) -0.3547(3) 0.0297(7) Uani 1 1 d .
H21A H 0.6955 -0.1195 -0.3126 0.036 Uiso 1 1 calc R
C17 C 0.3679(4) -0.0820(3) -0.3758(3) 0.0287(7) Uani 1 1 d .
H17A H 0.2800 -0.0557 -0.3485 0.034 Uiso 1 1 calc R
C18 C 0.3841(4) -0.1251(3) -0.4813(3) 0.0307(7) Uani 1 1 d .
C20 C 0.6247(4) -0.1646(3) -0.4592(3) 0.0329(8) Uani 1 1 d .
C19 C 0.5107(5) -0.1682(3) -0.5249(3) 0.0356(8) Uani 1 1 d .
H19A H 0.5188 -0.1984 -0.5955 0.043 Uiso 1 1 calc R
H71 H 0.201(5) 0.134(5) -0.132(2) 0.062(16) Uiso 1 1 d D
H72 H 0.071(2) 0.136(5) -0.066(3) 0.071(17) Uiso 1 1 d D
H82 H 0.091(7) -0.104(5) 0.175(2) 0.10(2) Uiso 1 1 d D
H81 H 0.160(5) -0.206(2) 0.096(3) 0.052(14) Uiso 1 1 d D
H92 H -0.024(10) -0.094(6) 0.347(4) 0.19(5) Uiso 1 1 d D
H91 H 0.039(5) 0.008(3) 0.309(3) 0.034(14) Uiso 1 1 d D
N1 N -0.3176(4) 0.4334(3) 0.3587(3) 0.0450(9) Uani 1 1 d .
N2 N 0.1993(4) 0.5611(3) 0.3947(3) 0.0399(8) Uani 1 1 d .
N3 N 0.1501(4) 0.5229(3) 0.1097(3) 0.0397(8) Uani 1 1 d .
N4 N 0.6548(4) 0.6800(3) 0.1820(2) 0.0362(7) Uani 1 1 d .
N5 N 0.2629(4) -0.1211(3) -0.5495(3) 0.0399(8) Uani 1 1 d .
N6 N 0.7641(4) -0.2069(3) -0.5032(3) 0.0462(9) Uani 1 1 d .
O2 O -0.0702(3) 0.1075(2) 0.08923(19) 0.0315(5) Uani 1 1 d .
O1 O 0.1594(3) 0.1329(2) 0.14030(19) 0.0295(5) Uani 1 1 d .
O13 O 0.3170(4) 0.5481(3) 0.3559(3) 0.0582(9) Uani 1 1 d .
O10 O -0.4138(3) 0.3593(3) 0.3140(3) 0.0569(9) Uani 1 1 d .
O12 O 0.1711(4) 0.6463(3) 0.4690(2) 0.0554(9) Uani 1 1 d .
O7 O 0.1725(3) 0.1348(2) -0.0661(2) 0.0309(5) Uani 1 1 d D
O4 O 0.6711(3) 0.2208(2) 0.03733(19) 0.0290(5) Uani 1 1 d .
O3 O 0.4450(3) 0.1461(2) 0.03431(19) 0.0300(5) Uani 1 1 d .
O8 O 0.1242(3) -0.1282(2) 0.1067(2) 0.0328(6) Uani 1 1 d D
O11 O -0.3382(4) 0.5274(4) 0.4265(4) 0.0879(16) Uani 1 1 d .
O9 O -0.0196(6) -0.0655(7) 0.2885(4) 0.112(2) Uani 1 1 d D
O5 O 0.3582(3) -0.0447(2) -0.15944(18) 0.0282(5) Uani 1 1 d .
O14 O 0.0636(3) 0.4355(3) 0.0789(3) 0.0538(8) Uani 1 1 d .
O17 O 0.7815(4) 0.6583(3) 0.1807(3) 0.0555(9) Uani 1 1 d .
O16 O 0.6129(4) 0.7834(2) 0.2077(3) 0.0539(9) Uani 1 1 d .
O15 O 0.1171(4) 0.6287(3) 0.1394(4) 0.0730(12) Uani 1 1 d .
O18 O 0.1568(4) -0.0710(3) -0.5121(2) 0.0567(9) Uani 1 1 d .
O21 O 0.8579(4) -0.2176(4) -0.4460(3) 0.0679(11) Uani 1 1 d .
O19 O 0.2770(4) -0.1659(4) -0.6413(2) 0.0627(10) Uani 1 1 d .
O20 O 0.7783(5) -0.2280(4) -0.5939(3) 0.0714(12) Uani 1 1 d .
O6 O 0.5947(3) 0.0103(2) -0.15134(18) 0.0289(5) Uani 1 1 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'
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
O2 Dy1 O3 144.12(9) 2 .
O2 Dy1 O6 142.20(9) 2 2_655
O3 Dy1 O6 73.52(9) . 2_655
O2 Dy1 O1 99.95(9) 2 .
O3 Dy1 O1 81.98(9) . .
O6 Dy1 O1 77.73(9) 2_655 .
O2 Dy1 O5 78.83(9) 2 .
O3 Dy1 O5 78.28(8) . .
O6 Dy1 O5 125.82(8) 2_655 .
O1 Dy1 O5 141.95(9) . .
O2 Dy1 O4 79.12(9) 2 2_655
O3 Dy1 O4 121.90(8) . 2_655
O6 Dy1 O4 79.42(9) 2_655 2_655
O1 Dy1 O4 139.92(9) . 2_655
O5 Dy1 O4 77.74(9) . 2_655
O2 Dy1 O7 72.72(9) 2 .
O3 Dy1 O7 73.78(9) . .
O6 Dy1 O7 138.35(8) 2_655 .
O1 Dy1 O7 72.81(9) . .
O5 Dy1 O7 70.58(9) . .
O4 Dy1 O7 140.82(9) 2_655 .
O2 Dy1 O8 71.50(9) 2 .
O3 Dy1 O8 140.60(9) . .
O6 Dy1 O8 71.85(9) 2_655 .
O1 Dy1 O8 72.86(9) . .
O5 Dy1 O8 138.57(8) . .
O4 Dy1 O8 68.90(8) 2_655 .
O7 Dy1 O8 124.15(9) . .
O2 C1 O1 124.9(3) . .
O2 C1 C2 117.5(3) . .
O1 C1 C2 117.6(3) . .
C2 C3 C4 119.2(3) . .
C2 C3 H3A 120.4 . .
C4 C3 H3A 120.4 . .
O3 C8 O4 123.8(3) . .
O3 C8 C9 118.6(3) . .
O4 C8 C9 117.6(3) . .
C3 C2 C7 120.3(3) . .
C3 C2 C1 120.4(3) . .
C7 C2 C1 119.2(3) . .
C10 C9 C14 120.0(3) . .
C10 C9 C8 120.5(3) . .
C14 C9 C8 119.5(3) . .
C11 C10 C9 118.7(3) . .
C11 C10 H10A 120.6 . .
C9 C10 H10A 120.6 . .
C5 C4 C3 122.7(3) . .
C5 C4 N1 118.8(3) . .
C3 C4 N1 118.5(3) . .
C5 C6 C7 123.6(3) . .
C5 C6 N2 118.2(3) . .
C7 C6 N2 118.2(3) . .
C6 C7 C2 117.8(3) . .
C6 C7 H7A 121.1 . .
C2 C7 H7A 121.1 . .
C4 C5 C6 116.4(3) . .
C4 C5 H5A 121.8 . .
C6 C5 H5A 121.8 . .
C13 C14 C9 118.3(3) . .
C13 C14 H14A 120.9 . .
C9 C14 H14A 120.9 . .
C12 C13 C14 123.7(3) . .
C12 C13 N4 118.5(3) . .
C14 C13 N4 117.7(3) . .
C10 C11 C12 123.1(3) . .
C10 C11 N3 118.7(3) . .
C12 C11 N3 118.2(3) . .
C13 C12 C11 116.1(3) . .
C13 C12 H12A 121.9 . .
C11 C12 H12A 121.9 . .
O5 C15 O6 127.4(3) . .
O5 C15 C16 117.8(3) . .
O6 C15 C16 114.8(3) . .
C17 C16 C21 120.2(3) . .
C17 C16 C15 121.5(3) . .
C21 C16 C15 118.3(3) . .
C20 C21 C16 119.0(3) . .
C20 C21 H21A 120.5 . .
C16 C21 H21A 120.5 . .
C16 C17 C18 118.3(3) . .
C16 C17 H17A 120.9 . .
C18 C17 H17A 120.9 . .
C19 C18 C17 122.8(3) . .
C19 C18 N5 118.1(3) . .
C17 C18 N5 119.0(4) . .
C21 C20 C19 122.9(4) . .
C21 C20 N6 118.6(4) . .
C19 C20 N6 118.4(3) . .
C18 C19 C20 116.8(3) . .
C18 C19 H19A 121.6 . .
C20 C19 H19A 121.6 . .
O10 N1 O11 123.7(4) . .
O10 N1 C4 118.7(3) . .
O11 N1 C4 117.5(4) . .
O13 N2 O12 124.9(3) . .
O13 N2 C6 118.2(3) . .
O12 N2 C6 116.9(4) . .
O14 N3 O15 123.9(4) . .
O14 N3 C11 118.5(3) . .
O15 N3 C11 117.5(4) . .
O17 N4 O16 123.7(3) . .
O17 N4 C13 118.6(3) . .
O16 N4 C13 117.7(4) . .
O18 N5 O19 123.7(4) . .
O18 N5 C18 118.6(3) . .
O19 N5 C18 117.6(4) . .
O20 N6 O21 123.4(4) . .
O20 N6 C20 118.6(4) . .
O21 N6 C20 118.0(3) . .
C1 O2 Dy1 175.5(2) . 2
C1 O1 Dy1 130.3(2) . .
Dy1 O7 H71 118(3) . .
Dy1 O7 H72 115(3) . .
H71 O7 H72 107(3) . .
C8 O4 Dy1 113.1(2) . 2_655
C8 O3 Dy1 178.7(2) . .
Dy1 O8 H82 131(4) . .
Dy1 O8 H81 110(3) . .
H82 O8 H81 106(3) . .
H92 O9 H91 106(3) . .
C15 O5 Dy1 136.2(2) . .
C15 O6 Dy1 141.0(2) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.292(2) 2
Dy1 O3 2.301(2) .
Dy1 O6 2.311(2) 2_655
Dy1 O1 2.350(2) .
Dy1 O5 2.382(2) .
Dy1 O4 2.387(2) 2_655
Dy1 O7 2.438(3) .
Dy1 O8 2.512(3) .
C1 O2 1.244(4) .
C1 O1 1.250(4) .
C1 C2 1.501(4) .
C3 C2 1.380(5) .
C3 C4 1.382(4) .
C3 H3A 0.9300 .
C8 O3 1.246(4) .
C8 O4 1.260(4) .
C8 C9 1.501(4) .
C2 C7 1.396(4) .
C9 C10 1.389(5) .
C9 C14 1.391(5) .
C10 C11 1.379(5) .
C10 H10A 0.9300 .
C4 C5 1.376(5) .
C4 N1 1.474(5) .
C6 C5 1.379(5) .
C6 C7 1.385(5) .
C6 N2 1.474(5) .
C7 H7A 0.9300 .
C5 H5A 0.9300 .
C14 C13 1.381(5) .
C14 H14A 0.9300 .
C13 C12 1.369(5) .
C13 N4 1.473(5) .
C11 C12 1.384(5) .
C11 N3 1.470(5) .
C12 H12A 0.9300 .
C15 O5 1.245(4) .
C15 O6 1.251(4) .
C15 C16 1.512(4) .
C16 C17 1.383(5) .
C16 C21 1.388(5) .
C21 C20 1.374(5) .
C21 H21A 0.9300 .
C17 C18 1.394(5) .
C17 H17A 0.9300 .
C18 C19 1.374(6) .
C18 N5 1.469(5) .
C20 C19 1.375(6) .
C20 N6 1.480(5) .
C19 H19A 0.9300 .
N1 O10 1.215(5) .
N1 O11 1.220(5) .
N2 O13 1.216(5) .
N2 O12 1.225(4) .
N3 O14 1.211(5) .
N3 O15 1.220(4) .
N4 O17 1.217(5) .
N4 O16 1.222(4) .
N5 O18 1.210(5) .
N5 O19 1.220(5) .
N6 O20 1.203(5) .
N6 O21 1.204(5) .
O2 Dy1 2.292(2) 2
O7 H71 0.941(19) .
O7 H72 0.940(19) .
O4 Dy1 2.387(2) 2_655
O8 H82 0.950(19) .
O8 H81 0.942(19) .
O9 H92 0.96(2) .
O9 H91 0.942(18) .
O6 Dy1 2.311(2) 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 O2 0.940(19) 2.60(4) 3.180(4) 120(3) .
O7 H71 O9 0.941(19) 2.61(4) 3.205(5) 121(3) 2
O7 H72 O8 0.940(19) 1.88(2) 2.796(4) 163(4) 2
O7 H71 O16 0.941(19) 2.32(3) 3.092(4) 139(4) 2_665
O8 H82 O9 0.950(19) 1.83(3) 2.760(6) 165(6) .
O8 H81 O15 0.942(19) 2.17(3) 2.956(4) 140(4) 1_545
O9 H92 O18 0.96(2) 2.49(6) 3.194(6) 131(6) 1_556
O9 H92 O20 0.96(2) 2.61(5) 3.321(8) 132(6) 1_456
