#------------------------------------------------------------------------------
#$Date: 2017-09-14 05:41:48 +0300 (Thu, 14 Sep 2017) $
#$Revision: 200872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044204.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_7044204
loop_
_publ_author_name
'gao, wei'
'liu, feng'
'zhang, bao ying'
'Zhang, Xiumei'
'liu, jie ping'
'Gao, En-Qing'
'Gao, Qingyu'
_publ_section_title
;
 2D carboxylate-bridged LnIII coordination polymers: displaying the slow
 magnetic relaxation and luminescent properties in detection of Fe3+,
 Cr2O72- and nitrobenzene
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03088F
_journal_year                    2017
_chemical_formula_sum            'C14 H14 Dy N3 O12'
_chemical_formula_weight         578.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-12 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.437(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9847(16)
_cell_length_b                   9.7770(12)
_cell_length_c                   17.2446(16)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.01
_cell_volume                     1872.2(4)
_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  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19646
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.776
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.106
_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     276
_refine_ls_number_reflns         3310
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0235P)²+2.4379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2941
_reflns_number_total             3310
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03088f2.cif
_cod_data_source_block           4
_cod_database_code               7044204
_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   0.687
_shelx_estimated_absorpt_t_max   0.737
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.49112(2) -0.04325(2) 0.35079(2) 0.01700(6) Uani 1 1 d . .
N1 N 0.9343(3) 0.7334(4) 0.8909(2) 0.0388(8) Uani 1 1 d . .
H1 H 0.9806 0.7699 0.9496 0.047 Uiso 1 1 d R U
N2 N 0.7442(3) 0.0215(4) 0.5040(3) 0.0401(8) Uani 1 1 d . .
N3 N 1.0567(3) 0.7038(4) 0.6270(3) 0.0494(10) Uani 1 1 d . .
O1 O 0.4927(2) 0.1629(2) 0.41548(17) 0.0266(5) Uani 1 1 d . .
O2 O 0.5484(2) 0.1766(2) 0.56601(18) 0.0265(5) Uani 1 1 d . .
O3 O 0.5982(2) 0.7698(2) 0.35819(16) 0.0212(5) Uani 1 1 d . .
O4 O 0.5310(3) 0.5803(2) 0.27058(18) 0.0354(7) Uani 1 1 d . .
O6 O 0.3511(2) -0.1928(3) 0.21452(18) 0.0355(6) Uani 1 1 d . .
H6A H 0.2806 -0.1648 0.1869 0.053 Uiso 1 1 d R U
H6B H 0.3648 -0.2511 0.1978 0.053 Uiso 1 1 d R U
O7 O 0.6911(3) 0.0508(3) 0.4147(2) 0.0415(7) Uani 1 1 d . .
O8 O 0.6816(2) -0.0402(3) 0.52318(19) 0.0330(6) Uani 1 1 d . .
O9 O 0.2876(3) 0.0167(3) 0.2867(2) 0.0415(7) Uani 1 1 d . .
H9B H 0.2900 0.0539 0.3319 0.062 Uiso 1 1 d R U
H9A H 0.236(5) -0.041(5) 0.265(4) 0.060(17) Uiso 1 1 d . .
O10 O 0.8486(3) 0.0502(5) 0.5672(3) 0.0949(16) Uani 1 1 d . .
O11 O 0.9512(4) 0.7423(5) 0.5772(3) 0.0778(11) Uani 1 1 d . U
O12 O 1.1147(3) 0.6877(4) 0.7156(2) 0.0667(11) Uani 1 1 d . .
O13 O 1.1023(3) 0.6761(4) 0.5849(2) 0.0636(11) Uani 1 1 d . .
C1 C 0.5414(3) 0.2232(3) 0.4953(2) 0.0177(7) Uani 1 1 d . .
C2 C 0.5948(3) 0.3616(3) 0.5074(2) 0.0160(6) Uani 1 1 d . .
C3 C 0.6653(3) 0.4225(3) 0.5988(2) 0.0182(7) Uani 1 1 d . .
H3B H 0.6796 0.3764 0.6521 0.022 Uiso 1 1 calc R U
C4 C 0.7152(3) 0.5524(3) 0.6118(2) 0.0172(7) Uani 1 1 d . .
C5 C 0.6894(3) 0.6214(3) 0.5304(2) 0.0182(7) Uani 1 1 d . .
H5A H 0.7206 0.7085 0.5378 0.022 Uiso 1 1 calc R U
C6 C 0.6177(3) 0.5619(3) 0.4382(2) 0.0165(7) Uani 1 1 d . .
C7 C 0.5718(3) 0.4306(3) 0.4271(2) 0.0175(7) Uani 1 1 d . .
H7A H 0.5258 0.3892 0.3659 0.021 Uiso 1 1 calc R U
C8 C 0.5819(3) 0.6424(3) 0.3503(2) 0.0185(7) Uani 1 1 d . .
C9 C 0.7913(3) 0.6164(3) 0.7099(2) 0.0212(7) Uani 1 1 d . .
C10 C 0.7755(4) 0.5860(4) 0.7802(3) 0.0398(10) Uani 1 1 d . .
H10A H 0.7156 0.5253 0.7659 0.048 Uiso 1 1 calc R U
C11 C 0.8480(4) 0.6455(5) 0.8703(3) 0.0507(13) Uani 1 1 d . .
H11A H 0.8376 0.6252 0.9174 0.061 Uiso 1 1 calc R U
C12 C 0.9534(3) 0.7677(4) 0.8262(3) 0.0299(8) Uani 1 1 d . .
C13 C 0.8817(3) 0.7085(4) 0.7346(2) 0.0256(8) Uani 1 1 d . .
H13A H 0.8940 0.7306 0.6888 0.031 Uiso 1 1 calc R U
C14 C 1.0522(4) 0.8662(5) 0.8576(3) 0.0503(12) Uani 1 1 d . .
H14A H 1.0909 0.8927 0.9241 0.075 Uiso 1 1 calc R U
H14B H 1.0193 0.9457 0.8164 0.075 Uiso 1 1 calc R U
H14C H 1.1099 0.8237 0.8523 0.075 Uiso 1 1 calc R U
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 Dy1 O4 162.04(10) 3_656 2_645
O2 Dy1 O1 97.63(8) 3_656 .
O4 Dy1 O1 86.36(8) 2_645 .
O2 Dy1 O3 84.76(8) 3_656 1_545
O4 Dy1 O3 101.07(9) 2_645 1_545
O1 Dy1 O3 148.25(9) . 1_545
O2 Dy1 O9 75.74(11) 3_656 .
O4 Dy1 O9 89.24(11) 2_645 .
O1 Dy1 O9 70.74(10) . .
O3 Dy1 O9 139.35(9) 1_545 .
O2 Dy1 O6 84.37(9) 3_656 .
O4 Dy1 O6 81.38(9) 2_645 .
O1 Dy1 O6 139.64(9) . .
O3 Dy1 O6 72.09(8) 1_545 .
O9 Dy1 O6 70.80(9) . .
O2 Dy1 O7 125.60(10) 3_656 .
O4 Dy1 O7 72.35(11) 2_645 .
O1 Dy1 O7 77.48(9) . .
O3 Dy1 O7 75.59(8) 1_545 .
O9 Dy1 O7 144.16(10) . .
O6 Dy1 O7 133.00(9) . .
O2 Dy1 O8 75.28(9) 3_656 .
O4 Dy1 O8 122.52(10) 2_645 .
O1 Dy1 O8 74.00(8) . .
O3 Dy1 O8 76.08(8) 1_545 .
O9 Dy1 O8 130.16(10) . .
O6 Dy1 O8 143.49(9) . .
O7 Dy1 O8 51.01(10) . .
O2 Dy1 N2 100.47(10) 3_656 .
O4 Dy1 N2 97.46(11) 2_645 .
O1 Dy1 N2 73.87(9) . .
O3 Dy1 N2 74.56(9) 1_545 .
O9 Dy1 N2 143.45(10) . .
O6 Dy1 N2 145.70(9) . .
O7 Dy1 N2 25.56(10) . .
O8 Dy1 N2 25.46(10) . .
C12 N1 C11 122.9(3) . .
C12 N1 H1 118.5 . .
C11 N1 H1 118.5 . .
O10 N2 O8 121.6(4) . .
O10 N2 O7 122.4(4) . .
O8 N2 O7 116.0(3) . .
O10 N2 Dy1 179.1(4) . .
O8 N2 Dy1 58.77(18) . .
O7 N2 Dy1 57.24(18) . .
O12 N3 O11 120.7(4) . .
O12 N3 O13 120.6(4) . .
O11 N3 O13 118.6(4) . .
C1 O1 Dy1 141.8(2) . .
C1 O2 Dy1 159.0(2) . 3_656
C8 O3 Dy1 134.9(2) . 1_565
C8 O4 Dy1 159.5(3) . 2_655
Dy1 O6 H6A 109.4 . .
Dy1 O6 H6B 127.9 . .
H6A O6 H6B 122.7 . .
N2 O7 Dy1 97.2(2) . .
N2 O8 Dy1 95.8(2) . .
Dy1 O9 H9B 108.0 . .
Dy1 O9 H9A 121(4) . .
H9B O9 H9A 104.6 . .
O2 C1 O1 124.7(3) . .
O2 C1 C2 117.2(3) . .
O1 C1 C2 118.1(3) . .
C3 C2 C7 119.9(3) . .
C3 C2 C1 119.8(3) . .
C7 C2 C1 120.4(3) . .
C2 C3 C4 120.9(3) . .
C2 C3 H3B 119.6 . .
C4 C3 H3B 119.6 . .
C5 C4 C3 118.6(3) . .
C5 C4 C9 120.8(3) . .
C3 C4 C9 120.6(3) . .
C6 C5 C4 121.0(3) . .
C6 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
C5 C6 C7 119.6(3) . .
C5 C6 C8 120.2(3) . .
C7 C6 C8 120.1(3) . .
C2 C7 C6 120.0(3) . .
C2 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
O4 C8 O3 122.7(3) . .
O4 C8 C6 118.2(3) . .
O3 C8 C6 119.0(3) . .
C10 C9 C13 117.9(3) . .
C10 C9 C4 121.4(3) . .
C13 C9 C4 120.8(3) . .
C11 C10 C9 120.0(4) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
N1 C11 C10 120.0(4) . .
N1 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
N1 C12 C13 118.3(3) . .
N1 C12 C14 118.0(3) . .
C13 C12 C14 123.6(4) . .
C12 C13 C9 121.0(3) . .
C12 C13 H13A 119.5 . .
C9 C13 H13A 119.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.242(2) 3_656
Dy1 O4 2.269(2) 2_645
Dy1 O1 2.298(2) .
Dy1 O3 2.317(2) 1_545
Dy1 O9 2.417(3) .
Dy1 O6 2.429(2) .
Dy1 O7 2.477(3) .
Dy1 O8 2.511(3) .
Dy1 N2 2.922(4) .
N1 C12 1.337(5) .
N1 C11 1.342(5) .
N1 H1 0.8800 .
N2 O10 1.210(5) .
N2 O8 1.262(4) .
N2 O7 1.271(5) .
N3 O12 1.229(4) .
N3 O11 1.231(5) .
N3 O13 1.252(5) .
O1 C1 1.251(4) .
O2 C1 1.249(4) .
O2 Dy1 2.242(2) 3_656
O3 C8 1.259(4) .
O3 Dy1 2.317(2) 1_565
O4 C8 1.256(4) .
O4 Dy1 2.269(2) 2_655
O6 H6A 0.8386 .
O6 H6B 0.7153 .
O9 H9B 0.8408 .
O9 H9A 0.81(5) .
C1 C2 1.497(4) .
C2 C3 1.386(5) .
C2 C7 1.391(4) .
C3 C4 1.400(4) .
C3 H3B 0.9300 .
C4 C5 1.393(4) .
C4 C9 1.482(4) .
C5 C6 1.391(4) .
C5 H5A 0.9300 .
C6 C7 1.395(4) .
C6 C8 1.497(4) .
C7 H7A 0.9300 .
C9 C10 1.391(5) .
C9 C13 1.391(5) .
C10 C11 1.365(6) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 C13 1.382(5) .
C12 C14 1.491(5) .
C13 H13A 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O10 N2 O7 Dy1 -179.0(4) .
O8 N2 O7 Dy1 1.2(3) .
O10 N2 O8 Dy1 179.0(4) .
O7 N2 O8 Dy1 -1.2(3) .
Dy1 O2 C1 O1 -16.2(8) 3_656
Dy1 O2 C1 C2 163.4(5) 3_656
Dy1 O1 C1 O2 -50.9(5) .
Dy1 O1 C1 C2 129.5(3) .
O2 C1 C2 C3 10.2(4) .
O1 C1 C2 C3 -170.2(3) .
O2 C1 C2 C7 -168.4(3) .
O1 C1 C2 C7 11.3(4) .
C7 C2 C3 C4 -0.7(5) .
C1 C2 C3 C4 -179.3(3) .
C2 C3 C4 C5 2.0(5) .
C2 C3 C4 C9 -179.4(3) .
C3 C4 C5 C6 -1.3(5) .
C9 C4 C5 C6 -179.9(3) .
C4 C5 C6 C7 -0.6(5) .
C4 C5 C6 C8 174.4(3) .
C3 C2 C7 C6 -1.2(5) .
C1 C2 C7 C6 177.3(3) .
C5 C6 C7 C2 1.9(5) .
C8 C6 C7 C2 -173.2(3) .
Dy1 O4 C8 O3 96.5(7) 2_655
Dy1 O4 C8 C6 -87.2(7) 2_655
Dy1 O3 C8 O4 92.2(4) 1_565
Dy1 O3 C8 C6 -84.1(4) 1_565
C5 C6 C8 O4 170.6(3) .
C7 C6 C8 O4 -14.3(5) .
C5 C6 C8 O3 -12.9(5) .
C7 C6 C8 O3 162.2(3) .
C5 C4 C9 C10 150.0(4) .
C3 C4 C9 C10 -28.6(5) .
C5 C4 C9 C13 -30.4(5) .
C3 C4 C9 C13 151.1(3) .
C13 C9 C10 C11 -0.4(6) .
C4 C9 C10 C11 179.3(4) .
C12 N1 C11 C10 0.5(8) .
C9 C10 C11 N1 0.1(8) .
C11 N1 C12 C13 -0.8(6) .
C11 N1 C12 C14 -179.9(5) .
N1 C12 C13 C9 0.5(6) .
C14 C12 C13 C9 179.5(4) .
C10 C9 C13 C12 0.1(6) .
C4 C9 C13 C12 -179.6(3) .
