#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:36:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230541 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/73/7057327.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_7057327
loop_
_publ_author_name
'Tong, Wen-Quan'
'Liu, Ting-Ting'
'Li, Gao-Peng'
'Liang, Ji-Ye'
'Hou, Lei'
'Wang, Yao-Yu'
_publ_section_title
;
 Three new super water-stable lanthanide--organic frameworks for
 luminescence sensing and magnetic properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9221
_journal_paper_doi               10.1039/C8NJ00348C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C14 H13 Dy N2 O11'
_chemical_formula_weight         547.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-05 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                106.506(4)
_cell_angle_beta                 101.369(4)
_cell_angle_gamma                100.510(4)
_cell_formula_units_Z            2
_cell_length_a                   7.620(2)
_cell_length_b                   9.981(3)
_cell_length_c                   11.786(3)
_cell_measurement_reflns_used    3202
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.82
_cell_volume                     815.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4364
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.200
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.654
_exptl_absorpt_correction_T_max  0.6285
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.179
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0201P)²+11.0048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2907
_reflns_number_total             3099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj00348c2.cif
_cod_data_source_block           1-Dy
_cod_depositor_comments
'Adding full bibliography for 7057326--7057328.cif.'
_cod_database_code               7057327
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.542
_shelx_estimated_absorpt_t_max   0.629
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.32192(5) 0.88161(4) -0.23386(3) 0.01684(13) Uani 1 1 d . .
N1 N 0.5684(9) 0.6239(7) 0.4119(6) 0.0211(14) Uani 1 1 d . .
N2 N 0.6262(9) 0.7694(7) 0.4792(6) 0.0204(14) Uani 1 1 d . .
O1 O 0.3965(10) 0.7978(7) -0.0744(6) 0.0354(15) Uani 1 1 d . .
O1W O 0.6586(9) 0.9515(8) -0.1881(7) 0.0441(18) Uani 1 1 d . .
H1W2 H 0.6913 0.9254 -0.2543 0.066 Uiso 1 1 d R U
H1W1 H 0.6973 1.0426 -0.1547 0.066 Uiso 1 1 d R U
O2W O 0.0719(9) 0.8918(7) -0.1330(6) 0.0358(15) Uani 1 1 d . .
H2W1 H 0.0765 0.9796 -0.0963 0.054 Uiso 1 1 d R U
H2W2 H 0.0838 0.8476 -0.0811 0.054 Uiso 1 1 d R U
O2 O 0.5944(9) 0.8856(6) 0.1100(5) 0.0296(14) Uani 1 1 d . .
O3W O 0.3841(9) 0.9091(9) -0.4151(6) 0.0432(18) Uani 1 1 d . .
H3W1 H 0.2814 0.8846 -0.4690 0.065 Uiso 1 1 d R U
H3W2 H 0.4569 0.8657 -0.4480 0.065 Uiso 1 1 d R U
O3 O 0.0494(10) 0.2800(6) -0.2139(5) 0.0336(15) Uani 1 1 d . .
H3A H -0.0279 0.2065 -0.2604 0.050 Uiso 1 1 calc R U
O4 O -0.0079(9) 0.1786(6) -0.0726(5) 0.0301(14) Uani 1 1 d . .
O5 O 0.8490(8) 1.0466(6) 0.6179(6) 0.0295(14) Uani 1 1 d . .
O6 O 1.0862(8) 0.9489(6) 0.6581(5) 0.0266(13) Uani 1 1 d . .
O7 O 0.8442(9) 0.3717(6) 0.3305(7) 0.0374(16) Uani 1 1 d . .
O8 O 0.5457(10) 0.3204(6) 0.3136(7) 0.0388(16) Uani 1 1 d . .
C1 C 0.4632(10) 0.7875(8) 0.0267(7) 0.0188(15) Uani 1 1 d . .
C2 C 0.3814(10) 0.6586(8) 0.0567(7) 0.0167(15) Uani 1 1 d . .
C3 C 0.2659(10) 0.5342(8) -0.0335(7) 0.0195(15) Uani 1 1 d . .
H3 H 0.2395 0.5293 -0.1153 0.023 Uiso 1 1 calc R U
C4 C 0.1908(10) 0.4184(8) -0.0021(7) 0.0196(15) Uani 1 1 d . .
C5 C 0.2255(11) 0.4250(9) 0.1201(7) 0.0234(17) Uani 1 1 d . .
H5 H 0.1734 0.3456 0.1397 0.028 Uiso 1 1 calc R U
C6 C 0.3398(11) 0.5518(8) 0.2153(8) 0.0217(16) Uani 1 1 d . .
C7 C 0.4196(11) 0.6679(8) 0.1825(7) 0.0217(16) Uani 1 1 d . .
H7 H 0.4975 0.7511 0.2427 0.026 Uiso 1 1 calc R U
C8 C 0.0689(10) 0.2819(8) -0.0976(7) 0.0203(16) Uani 1 1 d . .
C9 C 0.3698(12) 0.5611(9) 0.3453(8) 0.0253(17) Uani 1 1 d . .
H9A H 0.3300 0.4653 0.3502 0.030 Uiso 1 1 calc R U
H9B H 0.2963 0.6208 0.3835 0.030 Uiso 1 1 calc R U
C10 C 0.8112(11) 0.7976(8) 0.5181(7) 0.0181(15) Uani 1 1 d . .
C11 C 0.8723(12) 0.6716(9) 0.4677(8) 0.0250(17) Uani 1 1 d . .
H11 H 0.9940 0.6647 0.4767 0.030 Uiso 1 1 calc R U
C12 C 0.7178(12) 0.5649(9) 0.4044(7) 0.0253(18) Uani 1 1 d . .
C13 C 0.9212(10) 0.9394(8) 0.6016(7) 0.0176(15) Uani 1 1 d . .
C14 C 0.6962(12) 0.4089(9) 0.3441(7) 0.0248(18) 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 O1 93.0(2) 2_675 .
O2 Dy1 O6 84.7(2) 2_675 1_454
O1 Dy1 O6 142.5(2) . 1_454
O2 Dy1 O3W 100.7(3) 2_675 .
O1 Dy1 O3W 147.3(2) . .
O6 Dy1 O3W 68.9(2) 1_454 .
O2 Dy1 O7 161.3(2) 2_675 2_665
O1 Dy1 O7 79.6(2) . 2_665
O6 Dy1 O7 90.7(2) 1_454 2_665
O3W Dy1 O7 94.5(3) . 2_665
O2 Dy1 O2W 78.2(2) 2_675 .
O1 Dy1 O2W 73.6(2) . .
O6 Dy1 O2W 69.2(2) 1_454 .
O3W Dy1 O2W 138.1(2) . .
O7 Dy1 O2W 83.2(2) 2_665 .
O2 Dy1 O1W 75.0(2) 2_675 .
O1 Dy1 O1W 80.1(3) . .
O6 Dy1 O1W 134.3(2) 1_454 .
O3W Dy1 O1W 75.1(3) . .
O7 Dy1 O1W 119.9(2) 2_665 .
O2W Dy1 O1W 141.1(2) . .
O2 Dy1 O8 141.3(2) 2_675 2_665
O1 Dy1 O8 75.0(2) . 2_665
O6 Dy1 O8 126.8(2) 1_454 2_665
O3W Dy1 O8 75.8(2) . 2_665
O7 Dy1 O8 53.4(2) 2_665 2_665
O2W Dy1 O8 130.0(2) . 2_665
O1W Dy1 O8 66.8(2) . 2_665
O2 Dy1 C14 164.5(2) 2_675 2_665
O1 Dy1 C14 75.2(2) . 2_665
O6 Dy1 C14 110.7(2) 1_454 2_665
O3W Dy1 C14 84.9(3) . 2_665
O7 Dy1 C14 27.2(2) 2_665 2_665
O2W Dy1 C14 107.3(2) . 2_665
O1W Dy1 C14 92.8(3) . 2_665
O8 Dy1 C14 26.2(2) 2_665 2_665
C12 N1 N2 110.9(6) . .
C12 N1 C9 129.8(7) . .
N2 N1 C9 118.5(6) . .
C10 N2 N1 105.2(6) . .
C1 O1 Dy1 164.0(6) . .
Dy1 O1W H1W2 109.4 . .
Dy1 O1W H1W1 109.5 . .
H1W2 O1W H1W1 109.5 . .
Dy1 O2W H2W1 109.3 . .
Dy1 O2W H2W2 109.6 . .
H2W1 O2W H2W2 109.5 . .
C1 O2 Dy1 144.3(6) . 2_675
Dy1 O3W H3W1 107.8 . .
Dy1 O3W H3W2 120.7 . .
H3W1 O3W H3W2 107.3 . .
C8 O3 H3A 109.5 . .
C13 O6 Dy1 157.0(5) . 1_656
C14 O7 Dy1 92.0(5) . 2_665
C14 O8 Dy1 92.3(5) . 2_665
O1 C1 O2 123.2(7) . .
O1 C1 C2 119.2(7) . .
O2 C1 C2 117.5(6) . .
C3 C2 C7 120.3(7) . .
C3 C2 C1 121.7(7) . .
C7 C2 C1 118.0(6) . .
C4 C3 C2 120.0(7) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.8(7) . .
C3 C4 C8 121.3(7) . .
C5 C4 C8 118.0(7) . .
C4 C5 C6 120.7(7) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 118.2(7) . .
C7 C6 C9 121.1(7) . .
C5 C6 C9 120.7(7) . .
C6 C7 C2 119.9(7) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
O4 C8 O3 122.0(7) . .
O4 C8 C4 123.1(7) . .
O3 C8 C4 114.9(7) . .
C6 C9 N1 110.5(7) . .
C6 C9 H9A 109.5 . .
N1 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
N1 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
N2 C10 C11 110.2(7) . .
N2 C10 C13 121.1(7) . .
C11 C10 C13 128.7(7) . .
C12 C11 C10 106.2(7) . .
C12 C11 H11 126.9 . .
C10 C11 H11 126.9 . .
C11 C12 N1 107.4(7) . .
C11 C12 C14 129.9(8) . .
N1 C12 C14 122.5(8) . .
O5 C13 O6 122.9(7) . .
O5 C13 C10 119.7(7) . .
O6 C13 C10 117.4(7) . .
O8 C14 O7 122.3(8) . .
O8 C14 C12 121.7(8) . .
O7 C14 C12 115.9(8) . .
O8 C14 Dy1 61.5(4) . 2_665
O7 C14 Dy1 60.8(4) . 2_665
C12 C14 Dy1 176.7(6) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.259(6) 2_675
Dy1 O1 2.280(6) .
Dy1 O6 2.308(5) 1_454
Dy1 O3W 2.355(6) .
Dy1 O7 2.433(6) 2_665
Dy1 O2W 2.439(6) .
Dy1 O1W 2.439(6) .
Dy1 O8 2.451(6) 2_665
Dy1 C14 2.785(8) 2_665
N1 C12 1.380(11) .
N1 N2 1.381(9) .
N1 C9 1.485(10) .
N2 C10 1.343(10) .
O1 C1 1.240(10) .
O1W H1W2 0.8499 .
O1W H1W1 0.8500 .
O2W H2W1 0.8500 .
O2W H2W2 0.8500 .
O2 C1 1.278(9) .
O2 Dy1 2.259(6) 2_675
O3W H3W1 0.8499 .
O3W H3W2 0.8500 .
O3 C8 1.343(10) .
O3 H3A 0.8200 .
O4 C8 1.230(9) .
O5 C13 1.274(9) .
O6 C13 1.274(9) .
O6 Dy1 2.308(5) 1_656
O7 C14 1.275(11) .
O7 Dy1 2.433(6) 2_665
O8 C14 1.230(11) .
O8 Dy1 2.451(6) 2_665
C1 C2 1.491(10) .
C2 C3 1.389(10) .
C2 C7 1.426(10) .
C3 C4 1.373(11) .
C3 H3 0.9300 .
C4 C5 1.393(11) .
C4 C8 1.497(10) .
C5 C6 1.423(11) .
C5 H5 0.9300 .
C6 C7 1.396(10) .
C6 C9 1.477(11) .
C7 H7 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.431(10) .
C10 C13 1.458(10) .
C11 C12 1.350(12) .
C11 H11 0.9300 .
C12 C14 1.479(11) .
C14 Dy1 2.785(8) 2_665
