#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/88/1518867.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_1518867
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 N3 O6 Y'
_chemical_formula_weight         368.12
_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                 94.4240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6550(10)
_cell_length_b                   7.2780(10)
_cell_length_c                   12.4280(10)
_cell_measurement_reflns_used    3623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.99
_cell_volume                     1231.4(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6473
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    4.770
_exptl_absorpt_correction_T_max  0.5983
_exptl_absorpt_correction_T_min  0.3105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2406
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0248
_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)+(0.0454P)²+0.7155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                2110
_reflns_number_total             2406
_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               1518867
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 0.18199(17) 0.5934(3) 0.3373(2) 0.0175(5) Uani 1 1 d .
C2 C 0.26233(18) 0.6429(3) 0.4240(2) 0.0191(5) Uani 1 1 d .
C3 C 0.2462(2) 0.6258(4) 0.5314(2) 0.0311(7) Uani 1 1 d .
H3A H 0.1857 0.5888 0.5536 0.037 Uiso 1 1 calc R
C4 C 0.3245(2) 0.6664(5) 0.6046(2) 0.0351(7) Uani 1 1 d .
H4A H 0.3154 0.6612 0.6780 0.042 Uiso 1 1 calc R
C5 C 0.4206(2) 0.7240(4) 0.4683(2) 0.0207(6) Uani 1 1 d .
C6 C 0.5197(2) 0.7719(4) 0.4341(2) 0.0229(6) Uani 1 1 d .
C7 C 0.5415(2) 0.7757(5) 0.3279(3) 0.0371(8) Uani 1 1 d .
H7A H 0.4935 0.7484 0.2731 0.045 Uiso 1 1 calc R
C8 C 0.6359(2) 0.8209(6) 0.3038(3) 0.0457(9) Uani 1 1 d .
H8A H 0.6521 0.8269 0.2326 0.055 Uiso 1 1 calc R
C9 C 0.7054(2) 0.8568(5) 0.3877(3) 0.0374(7) Uani 1 1 d .
H9A H 0.7692 0.8830 0.3712 0.045 Uiso 1 1 calc R
C10 C 0.5943(2) 0.8157(4) 0.5122(2) 0.0264(6) Uani 1 1 d .
H10A H 0.5795 0.8171 0.5840 0.032 Uiso 1 1 calc R
C11 C -0.01152(17) 0.5868(3) -0.03390(18) 0.0153(5) Uani 1 1 d .
Y1 Y -0.025796(16) 0.74044(3) 0.204427(17) 0.01279(11) Uani 1 1 d .
N1 N 0.34863(16) 0.6955(3) 0.39014(18) 0.0212(5) Uani 1 1 d .
N2 N 0.41243(19) 0.7126(4) 0.5742(2) 0.0296(6) Uani 1 1 d .
N3 N 0.68602(17) 0.8560(4) 0.4900(2) 0.0313(6) Uani 1 1 d .
O1 O 0.14263(13) 0.7184(2) 0.28035(16) 0.0208(4) Uani 1 1 d .
O2 O 0.16138(13) 0.4279(3) 0.33287(17) 0.0282(5) Uani 1 1 d .
O3 O -0.01204(17) 0.7362(2) 0.01417(15) 0.0249(5) Uani 1 1 d .
O5 O 0.04143(13) 1.0209(2) 0.17078(13) 0.0165(4) Uani 1 1 d D
O6 O -0.16567(15) 0.5697(3) 0.1430(2) 0.0400(6) Uani 1 1 d D
O4 O -0.02828(12) 0.5621(2) -0.13456(12) 0.0159(4) Uani 1 1 d .
H6A H -0.2225(18) 0.588(4) 0.100(2) 0.053(7) Uiso 1 1 d D
H6B H -0.172(2) 0.455(3) 0.178(3) 0.053(7) Uiso 1 1 d D
H5A H 0.043(3) 1.062(5) 0.1052(18) 0.053(7) 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'
Y Y -2.7962 3.5667 '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(2) . .
O2 C1 C2 114.3(2) . .
O1 C1 C2 119.0(2) . .
N1 C2 C3 122.9(2) . .
N1 C2 C1 116.7(2) . .
C3 C2 C1 120.3(2) . .
C2 C3 C4 116.5(3) . .
N2 C4 C3 122.5(3) . .
N2 C5 N1 126.3(3) . .
N2 C5 C6 116.3(3) . .
N1 C5 C6 117.3(3) . .
C7 C6 C10 117.7(3) . .
C7 C6 C5 123.1(3) . .
C10 C6 C5 119.2(3) . .
C6 C7 C8 119.1(3) . .
C9 C8 C7 118.6(3) . .
N3 C9 C8 123.3(3) . .
N3 C10 C6 123.7(3) . .
O3 C11 O4 126.3(2) . .
O3 C11 C11 117.7(3) . 3_565
O4 C11 C11 116.0(3) . 3_565
O5 Y1 O5 145.10(3) 2_545 .
O5 Y1 O2 116.06(7) 2_545 2
O5 Y1 O2 76.35(6) . 2
O5 Y1 O6 74.40(7) 2_545 .
O5 Y1 O6 137.50(7) . .
O2 Y1 O6 68.31(8) 2 .
O5 Y1 O3 133.88(6) 2_545 .
O5 Y1 O3 76.55(6) . .
O2 Y1 O3 86.11(7) 2 .
O6 Y1 O3 78.21(8) . .
O5 Y1 O1 79.75(6) 2_545 .
O5 Y1 O1 75.43(6) . .
O2 Y1 O1 146.78(6) 2 .
O6 Y1 O1 144.37(6) . .
O3 Y1 O1 103.89(7) . .
O5 Y1 O4 81.16(6) 2_545 4_576
O5 Y1 O4 70.09(6) . 4_576
O2 Y1 O4 76.03(6) 2 4_576
O6 Y1 O4 120.59(8) . 4_576
O3 Y1 O4 144.95(5) . 4_576
O1 Y1 O4 78.15(6) . 4_576
O5 Y1 O4 70.12(6) 2_545 3_565
O5 Y1 O4 126.06(6) . 3_565
O2 Y1 O4 134.58(6) 2 3_565
O6 Y1 O4 71.13(7) . 3_565
O3 Y1 O4 66.20(5) . 3_565
O1 Y1 O4 77.28(6) . 3_565
O4 Y1 O4 144.91(4) 4_576 3_565
O5 Y1 Y1 119.50(4) 2_545 2
O5 Y1 Y1 31.40(4) . 2
O2 Y1 Y1 68.20(5) 2 2
O6 Y1 Y1 135.84(6) . 2
O3 Y1 Y1 106.05(4) . 2
O1 Y1 Y1 78.58(4) . 2
O4 Y1 Y1 39.29(4) 4_576 2
O4 Y1 Y1 151.69(4) 3_565 2
O5 Y1 Y1 32.06(4) 2_545 2_545
O5 Y1 Y1 145.83(4) . 2_545
O2 Y1 Y1 137.61(5) 2 2_545
O6 Y1 Y1 73.92(5) . 2_545
O3 Y1 Y1 104.59(4) . 2_545
O1 Y1 Y1 71.15(4) . 2_545
O4 Y1 Y1 108.96(4) 4_576 2_545
O4 Y1 Y1 38.67(4) 3_565 2_545
Y1 Y1 Y1 141.046(13) 2 2_545
C2 N1 C5 115.4(2) . .
C4 N2 C5 116.3(2) . .
C9 N3 C10 117.5(2) . .
C1 O1 Y1 128.57(16) . .
C1 O2 Y1 139.23(16) . 2_545
C11 O3 Y1 119.49(15) . .
Y1 O5 Y1 116.54(7) 2 .
C11 O4 Y1 134.89(15) . 4_575
C11 O4 Y1 115.62(14) . 3_565
Y1 O4 Y1 102.04(6) 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(3) .
C1 O1 1.248(3) .
C1 C2 1.520(3) .
C2 N1 1.337(3) .
C2 C3 1.375(4) .
C3 C4 1.382(4) .
C4 N2 1.330(4) .
C5 N2 1.331(4) .
C5 N1 1.344(3) .
C5 C6 1.491(4) .
C6 C7 1.375(5) .
C6 C10 1.389(4) .
C7 C8 1.386(5) .
C8 C9 1.379(4) .
C9 N3 1.319(4) .
C10 N3 1.336(4) .
C11 O3 1.241(3) .
C11 O4 1.267(3) .
C11 C11 1.538(5) 3_565
Y1 O5 2.2481(16) 2_545
Y1 O5 2.2901(17) .
Y1 O2 2.3176(18) 2
Y1 O6 2.3559(19) .
Y1 O3 2.3866(19) .
Y1 O1 2.4229(18) .
Y1 O4 2.4660(16) 4_576
Y1 O4 2.4993(17) 3_565
Y1 Y1 3.8599(5) 2
Y1 Y1 3.8599(5) 2_545
O2 Y1 2.3176(18) 2_545
O5 Y1 2.2481(16) 2
O4 Y1 2.4660(16) 4_575
O4 Y1 2.4993(17) 3_565
