#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/88/1518866.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_1518866
loop_
_publ_author_name
'Yin, Dan-Dan'
'Chen, Qi'
'Meng, Yin-Shan'
'Sun, Hao-Ling'
'Zhang, Yi-Quan'
'Gao, Song'
_publ_section_title
;
 Slow magnetic relaxation in a novel carboxylate/oxalate/hydroxyl bridged
 dysprosium layer
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3095
_journal_paper_doi               10.1039/C5SC00491H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C11 H9 Dy N3 O6'
_chemical_formula_weight         441.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-09 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6720(10)
_cell_length_b                   7.3130(10)
_cell_length_c                   12.4810(10)
_cell_measurement_reflns_used    4927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.99
_cell_volume                     1244.4(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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6510
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    6.039
_exptl_absorpt_correction_T_max  0.6437
_exptl_absorpt_correction_T_min  0.3027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2428
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0174
_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)+(0.0194P)²+2.6616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                2281
_reflns_number_total             2428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc00491h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 1518866--1518867.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1518866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.1823(2) 0.5944(4) 0.3392(2) 0.0162(6) Uani 1 1 d .
C2 C 0.2634(2) 0.6438(4) 0.4251(3) 0.0184(6) Uani 1 1 d .
C3 C 0.2476(2) 0.6254(5) 0.5325(3) 0.0298(8) Uani 1 1 d .
H3A H 0.1873 0.5880 0.5547 0.036 Uiso 1 1 calc R
C4 C 0.3255(3) 0.6652(6) 0.6053(3) 0.0342(8) Uani 1 1 d .
H4A H 0.3165 0.6585 0.6783 0.041 Uiso 1 1 calc R
C5 C 0.4213(2) 0.7242(4) 0.4687(3) 0.0200(7) Uani 1 1 d .
C6 C 0.5202(3) 0.7734(5) 0.4344(3) 0.0224(7) Uani 1 1 d .
C7 C 0.5417(3) 0.7767(6) 0.3284(3) 0.0357(9) Uani 1 1 d .
H7A H 0.4938 0.7489 0.2739 0.043 Uiso 1 1 calc R
C8 C 0.6359(3) 0.8221(7) 0.3043(3) 0.0451(11) Uani 1 1 d .
H8A H 0.6517 0.8278 0.2331 0.054 Uiso 1 1 calc R
C9 C 0.7060(3) 0.8586(6) 0.3864(3) 0.0362(9) Uani 1 1 d .
H9A H 0.7695 0.8850 0.3692 0.043 Uiso 1 1 calc R
C10 C 0.5952(2) 0.8172(5) 0.5124(3) 0.0256(7) Uani 1 1 d .
H10A H 0.5809 0.8181 0.5841 0.031 Uiso 1 1 calc R
C11 C -0.0118(2) 0.5867(4) -0.0343(2) 0.0143(6) Uani 1 1 d .
Dy1 Dy -0.025602(9) 0.740986(16) 0.204388(10) 0.01167(7) Uani 1 1 d .
N1 N 0.34950(19) 0.6959(4) 0.3913(2) 0.0201(5) Uani 1 1 d .
N2 N 0.4134(2) 0.7129(5) 0.5748(3) 0.0295(7) Uani 1 1 d .
N3 N 0.6869(2) 0.8578(4) 0.4889(2) 0.0297(7) Uani 1 1 d .
O1 O 0.14346(17) 0.7188(3) 0.2823(2) 0.0206(5) Uani 1 1 d .
O2 O 0.16153(16) 0.4296(3) 0.3349(2) 0.0268(5) Uani 1 1 d .
O3 O -0.0114(2) 0.7362(3) 0.01360(19) 0.0241(6) Uani 1 1 d .
O5 O 0.04214(15) 1.0211(3) 0.17062(16) 0.0157(4) Uani 1 1 d D
O6 O -0.16653(19) 0.5698(3) 0.1433(3) 0.0392(7) Uani 1 1 d D
O4 O -0.02892(15) 0.5613(3) -0.13427(15) 0.0154(4) Uani 1 1 d .
H6A H -0.222(2) 0.597(5) 0.100(3) 0.047(8) Uiso 1 1 d D
H6B H -0.170(3) 0.448(3) 0.164(3) 0.047(8) Uiso 1 1 d D
H5A H 0.055(3) 1.065(6) 0.106(2) 0.047(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'
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
O2 C1 O1 126.7(3) . .
O2 C1 C2 114.4(3) . .
O1 C1 C2 118.9(3) . .
N1 C2 C3 122.7(3) . .
N1 C2 C1 117.2(3) . .
C3 C2 C1 120.1(3) . .
C4 C3 C2 116.8(3) . .
N2 C4 C3 122.4(3) . .
N2 C5 N1 126.4(3) . .
N2 C5 C6 116.2(3) . .
N1 C5 C6 117.4(3) . .
C7 C6 C10 117.9(3) . .
C7 C6 C5 122.9(3) . .
C10 C6 C5 119.2(3) . .
C6 C7 C8 118.8(4) . .
C9 C8 C7 119.5(4) . .
N3 C9 C8 122.8(3) . .
N3 C10 C6 123.2(3) . .
O3 C11 O4 126.5(3) . .
O3 C11 C11 117.4(3) . 3_565
O4 C11 C11 116.0(3) . 3_565
O5 Dy1 O5 145.23(3) 2_545 .
O5 Dy1 O2 116.43(9) 2_545 2
O5 Dy1 O2 76.15(8) . 2
O5 Dy1 O6 74.10(8) 2_545 .
O5 Dy1 O6 137.64(8) . .
O2 Dy1 O6 68.32(9) 2 .
O5 Dy1 O3 133.80(7) 2_545 .
O5 Dy1 O3 76.57(7) . .
O2 Dy1 O3 85.57(9) 2 .
O6 Dy1 O3 78.37(10) . .
O5 Dy1 O1 79.57(8) 2_545 .
O5 Dy1 O1 75.55(7) . .
O2 Dy1 O1 146.72(7) 2 .
O6 Dy1 O1 144.35(8) . .
O3 Dy1 O1 104.40(9) . .
O5 Dy1 O4 81.13(7) 2_545 4_576
O5 Dy1 O4 70.25(7) . 4_576
O2 Dy1 O4 76.34(8) 2 4_576
O6 Dy1 O4 120.24(10) . 4_576
O3 Dy1 O4 145.07(6) . 4_576
O1 Dy1 O4 77.90(7) . 4_576
O5 Dy1 O4 70.27(7) 2_545 3_565
O5 Dy1 O4 125.88(7) . 3_565
O2 Dy1 O4 134.32(7) 2 3_565
O6 Dy1 O4 71.27(9) . 3_565
O3 Dy1 O4 66.04(6) . 3_565
O1 Dy1 O4 77.50(7) . 3_565
O4 Dy1 O4 145.02(5) 4_576 3_565
O5 Dy1 Dy1 119.52(5) 2_545 2
O5 Dy1 Dy1 31.54(5) . 2
O2 Dy1 Dy1 68.17(5) 2 2
O6 Dy1 Dy1 135.69(7) . 2
O3 Dy1 Dy1 106.16(5) . 2
O1 Dy1 Dy1 78.55(5) . 2
O4 Dy1 Dy1 39.33(5) 4_576 2
O4 Dy1 Dy1 151.72(5) 3_565 2
O5 Dy1 Dy1 32.10(5) 2_545 2_545
O5 Dy1 Dy1 145.82(5) . 2_545
O2 Dy1 Dy1 137.86(6) 2 2_545
O6 Dy1 Dy1 73.82(6) . 2_545
O3 Dy1 Dy1 104.54(5) . 2_545
O1 Dy1 Dy1 71.10(5) . 2_545
O4 Dy1 Dy1 108.96(5) 4_576 2_545
O4 Dy1 Dy1 38.78(4) 3_565 2_545
Dy1 Dy1 Dy1 141.103(9) 2 2_545
C2 N1 C5 115.6(3) . .
C4 N2 C5 116.1(3) . .
C9 N3 C10 117.8(3) . .
C1 O1 Dy1 128.63(19) . .
C1 O2 Dy1 139.5(2) . 2_545
C11 O3 Dy1 119.34(18) . .
Dy1 O5 Dy1 116.36(9) 2 .
C11 O4 Dy1 134.50(18) . 4_575
C11 O4 Dy1 115.77(17) . 3_565
Dy1 O4 Dy1 101.89(7) 4_575 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.238(4) .
C1 O1 1.248(4) .
C1 C2 1.526(4) .
C2 N1 1.336(4) .
C2 C3 1.381(5) .
C3 C4 1.377(5) .
C4 N2 1.334(5) .
C5 N2 1.339(5) .
C5 N1 1.342(4) .
C5 C6 1.492(5) .
C6 C7 1.377(6) .
C6 C10 1.398(5) .
C7 C8 1.385(6) .
C8 C9 1.376(5) .
C9 N3 1.325(5) .
C10 N3 1.342(4) .
C11 O3 1.246(3) .
C11 O4 1.266(3) .
C11 C11 1.550(5) 3_565
Dy1 O5 2.264(2) 2_545
Dy1 O5 2.300(2) .
Dy1 O2 2.337(2) 2
Dy1 O6 2.375(2) .
Dy1 O3 2.404(2) .
Dy1 O1 2.445(2) .
Dy1 O4 2.4821(19) 4_576
Dy1 O4 2.511(2) 3_565
Dy1 Dy1 3.8778(5) 2
Dy1 Dy1 3.8778(5) 2_545
O2 Dy1 2.337(2) 2_545
O5 Dy1 2.264(2) 2
O4 Dy1 2.4821(19) 4_575
O4 Dy1 2.511(2) 3_565
