#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:54:45 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/81/4348141.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_4348141
loop_
_publ_author_name
'Chen, Qi'
'Li, Jian'
'Meng, Yin-Shan'
'Sun, Hao-Ling'
'Zhang, Yi-Quan'
'Sun, Jun-Liang'
'Gao, Song'
_publ_section_title
;
 Tuning Slow Magnetic Relaxation in a Two-Dimensional Dysprosium Layer
 Compound through Guest Molecules.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7980
_journal_page_last               7987
_journal_paper_doi               10.1021/acs.inorgchem.6b01014
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C16 H14 Dy N3 O6'
_chemical_formula_weight         506.80
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.7010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5240(10)
_cell_length_b                   12.2100(10)
_cell_length_c                   15.7400(10)
_cell_measurement_reflns_used    4079
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.30
_cell_volume                     2365.1(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15561
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.187
_exptl_absorpt_correction_T_max  0.5276
_exptl_absorpt_correction_T_min  0.3695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0213P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                4393
_reflns_number_total             5397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01014_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4348141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.6539(3) 0.9454(3) 0.6208(2) 0.0358(8) Uani 1 1 d .
H1A H 0.6367 0.9553 0.5613 0.043 Uiso 1 1 calc R
C2 C 0.6048(3) 0.8621(3) 0.6589(2) 0.0347(8) Uani 1 1 d .
H2A H 0.5546 0.8166 0.6250 0.042 Uiso 1 1 calc R
C3 C 0.6298(3) 0.8464(2) 0.74686(19) 0.0256(7) Uani 1 1 d .
C4 C 0.7040(3) 0.9169(3) 0.7947(2) 0.0371(8) Uani 1 1 d .
H4A H 0.7216 0.9092 0.8544 0.045 Uiso 1 1 calc R
C5 C 0.7519(3) 0.9986(3) 0.7544(2) 0.0382(8) Uani 1 1 d .
H5A H 0.8028 1.0448 0.7868 0.046 Uiso 1 1 calc R
C6 C 0.5811(2) 0.7550(3) 0.78999(19) 0.0266(7) Uani 1 1 d .
C7 C 0.4211(3) 0.5365(3) 0.7361(2) 0.0322(8) Uani 1 1 d .
H7A H 0.4120 0.5475 0.6767 0.039 Uiso 1 1 calc R
C8 C 0.3573(3) 0.4515(3) 0.76483(19) 0.0308(7) Uani 1 1 d .
C9 C 0.2850(3) 0.3954(3) 0.7001(2) 0.0469(10) Uani 1 1 d .
H9A H 0.2856 0.4116 0.6424 0.056 Uiso 1 1 calc R
C10 C 0.2146(4) 0.3186(3) 0.7185(2) 0.0559(12) Uani 1 1 d .
H10A H 0.1682 0.2826 0.6743 0.067 Uiso 1 1 calc R
C11 C 0.2125(3) 0.2945(3) 0.8045(2) 0.0464(10) Uani 1 1 d .
H11A H 0.1638 0.2430 0.8185 0.056 Uiso 1 1 calc R
C12 C 0.2830(3) 0.3471(3) 0.86829(19) 0.0312(8) Uani 1 1 d .
C13 C 0.3565(2) 0.4279(2) 0.85237(19) 0.0236(6) Uani 1 1 d .
C14 C 0.2076(3) 0.2500(3) 0.9769(2) 0.0522(11) Uani 1 1 d .
H14A H 0.1603 0.2272 0.9248 0.078 Uiso 1 1 calc R
H14B H 0.1654 0.2835 1.0149 0.078 Uiso 1 1 calc R
H14C H 0.2452 0.1875 1.0049 0.078 Uiso 1 1 calc R
C15 C 0.3787(3) 0.6817(3) 1.0320(2) 0.0318(7) Uani 1 1 d .
C16 C 0.3029(3) 0.7744(3) 1.0408(3) 0.0558(11) Uani 1 1 d .
H16A H 0.3232 0.8377 1.0113 0.084 Uiso 1 1 calc R
H16B H 0.3071 0.7913 1.1009 0.084 Uiso 1 1 calc R
H16C H 0.2299 0.7536 1.0159 0.084 Uiso 1 1 calc R
N1 N 0.7251(2) 1.0113(2) 0.66821(16) 0.0292(6) Uani 1 1 d .
N2 N 0.5313(2) 0.6813(2) 0.73748(15) 0.0281(6) Uani 1 1 d .
N3 N 0.4896(2) 0.5988(2) 0.78403(15) 0.0261(6) Uani 1 1 d .
O1 O 0.77075(18) 1.09096(17) 0.63047(14) 0.0321(5) Uani 1 1 d .
O2 O 0.59179(17) 0.75716(17) 0.87258(13) 0.0291(5) Uani 1 1 d .
O3 O 0.41848(17) 0.47818(17) 0.91827(12) 0.0251(5) Uani 1 1 d .
O4 O 0.28461(19) 0.32726(19) 0.95632(13) 0.0347(6) Uani 1 1 d .
O5 O 0.3622(2) 0.59197(18) 1.06699(15) 0.0362(6) Uani 1 1 d .
O6 O 0.45164(19) 0.69891(17) 0.98950(14) 0.0340(5) Uani 1 1 d .
Dy1 Dy 0.426072(11) 0.413454(11) 1.063775(8) 0.02114(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
N1 C1 C2 120.7(3) . .
C3 C2 C1 120.2(3) . .
C2 C3 C4 117.7(3) . .
C2 C3 C6 121.7(3) . .
C4 C3 C6 120.5(3) . .
C5 C4 C3 120.4(3) . .
N1 C5 C4 120.0(3) . .
O2 C6 N2 127.3(3) . .
O2 C6 C3 118.1(3) . .
N2 C6 C3 114.6(3) . .
N3 C7 C8 126.6(3) . .
C9 C8 C13 119.2(3) . .
C9 C8 C7 116.4(3) . .
C13 C8 C7 124.2(3) . .
C10 C9 C8 122.5(3) . .
C9 C10 C11 119.1(3) . .
C12 C11 C10 119.3(3) . .
C11 C12 C13 123.7(3) . .
C11 C12 O4 122.2(3) . .
C13 C12 O4 114.1(3) . .
O3 C13 C12 119.6(3) . .
O3 C13 C8 124.2(3) . .
C12 C13 C8 116.2(3) . .
O6 C15 O5 125.2(3) . .
O6 C15 C16 117.5(3) . .
O5 C15 C16 117.2(3) . .
C1 N1 O1 119.7(3) . .
C1 N1 C5 120.9(3) . .
O1 N1 C5 119.4(3) . .
C6 N2 N3 110.3(2) . .
C7 N3 N2 113.1(2) . .
C7 N3 Dy1 131.5(2) . 3_667
N2 N3 Dy1 114.96(18) . 3_667
N1 O1 Dy1 129.73(18) . 4_675
C6 O2 Dy1 114.55(19) . 3_667
C13 O3 Dy1 135.52(18) . 3_667
C13 O3 Dy1 120.42(18) . .
Dy1 O3 Dy1 100.76(7) 3_667 .
C12 O4 C14 116.9(2) . .
C12 O4 Dy1 118.92(18) . .
C14 O4 Dy1 124.02(18) . .
C15 O5 Dy1 136.1(2) . .
C15 O6 Dy1 133.8(2) . 3_667
O6 Dy1 O5 144.39(7) 3_667 .
O6 Dy1 O3 77.71(8) 3_667 3_667
O5 Dy1 O3 75.40(8) . 3_667
O6 Dy1 O2 75.57(7) 3_667 3_667
O5 Dy1 O2 139.85(7) . 3_667
O3 Dy1 O2 126.75(7) 3_667 3_667
O6 Dy1 O1 142.55(7) 3_667 4_576
O5 Dy1 O1 72.45(7) . 4_576
O3 Dy1 O1 133.96(7) 3_667 4_576
O2 Dy1 O1 68.87(7) 3_667 4_576
O6 Dy1 O3 76.29(7) 3_667 .
O5 Dy1 O3 76.12(7) . .
O3 Dy1 O3 79.24(7) 3_667 .
O2 Dy1 O3 135.18(7) 3_667 .
O1 Dy1 O3 122.45(7) 4_576 .
O6 Dy1 N3 97.12(8) 3_667 3_667
O5 Dy1 N3 97.13(8) . 3_667
O3 Dy1 N3 73.45(7) 3_667 3_667
O2 Dy1 N3 65.36(8) 3_667 3_667
O1 Dy1 N3 78.78(8) 4_576 3_667
O3 Dy1 N3 152.69(8) . 3_667
O6 Dy1 O4 86.44(8) 3_667 .
O5 Dy1 O4 102.13(9) . .
O3 Dy1 O4 144.10(7) 3_667 .
O2 Dy1 O4 78.38(7) 3_667 .
O1 Dy1 O4 75.45(7) 4_576 .
O3 Dy1 O4 65.69(7) . .
N3 Dy1 O4 141.16(8) 3_667 .
O6 Dy1 Dy1 73.01(5) 3_667 3_667
O5 Dy1 Dy1 71.39(5) . 3_667
O3 Dy1 Dy1 40.43(5) 3_667 3_667
O2 Dy1 Dy1 148.21(5) 3_667 3_667
O1 Dy1 Dy1 142.85(5) 4_576 3_667
O3 Dy1 Dy1 38.81(5) . 3_667
N3 Dy1 Dy1 113.88(6) 3_667 3_667
O4 Dy1 Dy1 104.18(5) . 3_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.323(4) .
C1 C2 1.382(4) .
C2 C3 1.375(4) .
C3 C4 1.383(4) .
C3 C6 1.493(4) .
C4 C5 1.377(4) .
C5 N1 1.345(4) .
C6 O2 1.282(3) .
C6 N2 1.301(4) .
C7 N3 1.282(4) .
C7 C8 1.433(4) .
C8 C9 1.409(5) .
C8 C13 1.409(4) .
C9 C10 1.355(5) .
C10 C11 1.389(5) .
C11 C12 1.368(4) .
C12 C13 1.403(4) .
C12 O4 1.403(3) .
C13 O3 1.325(3) .
C14 O4 1.429(4) .
C15 O6 1.247(4) .
C15 O5 1.260(4) .
C15 C16 1.500(5) .
N1 O1 1.323(3) .
N2 N3 1.403(3) .
N3 Dy1 2.437(2) 3_667
O1 Dy1 2.376(2) 4_675
O2 Dy1 2.340(2) 3_667
O3 Dy1 2.327(2) 3_667
O3 Dy1 2.4079(18) .
O4 Dy1 2.448(2) .
O5 Dy1 2.326(2) .
O6 Dy1 2.325(2) 3_667
Dy1 O6 2.325(2) 3_667
Dy1 O3 2.327(2) 3_667
Dy1 O2 2.340(2) 3_667
Dy1 O1 2.376(2) 4_576
Dy1 N3 2.437(2) 3_667
Dy1 Dy1 3.6479(3) 3_667
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.006 -0.005 447 128 ' '
2 0.500 0.231 0.768 446 128 ' '
