#------------------------------------------------------------------------------
#$Date: 2017-11-08 06:59:09 +0200 (Wed, 08 Nov 2017) $
#$Revision: 202938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/46/7044695.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_7044695
loop_
_publ_author_name
'Li, Zhongyi'
'Xu, Ya-Lan'
'Zhang, Xiangfei'
'Zhai, Bin'
'Zhang, Fuli'
'Zhang, Jian-Jun'
'Zhang, Chi'
'Li, Suzhi'
'Cao, Guangxiu'
_publ_section_title
;
 Four one-dimensional lanthanide-phenylacetate polymers exhibiting
 luminescence and magnetic cooling/spin-glass behavior
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03562D
_journal_year                    2017
_chemical_formula_sum            'C24 H23 Dy O7'
_chemical_formula_weight         585.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8673(3)
_cell_length_b                   20.3050(9)
_cell_length_c                   13.8787(6)
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.98
_cell_volume                     2217.06(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0242
_diffrn_reflns_av_unetI/netI     0.0082
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40795
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.976
_exptl_absorpt_coefficient_mu    3.413
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       needle
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0104(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1989
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0212
_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)+(0.0410P)²+7.9846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1889
_reflns_number_total             1989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03562d2.cif
_cod_data_source_block           4
_cod_database_code               7044695
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.94313(3) 0.750000 0.28614(2) 0.01497(15) Uani 1 2 d S T P . .
C1 C 0.7379(5) 0.63401(18) 0.3130(3) 0.0224(7) Uani 1 1 d . . . . .
O1 O 0.8903(3) 0.63358(14) 0.3352(2) 0.0353(7) Uani 1 1 d . . . . .
O2 O 0.6755(3) 0.68354(12) 0.26855(19) 0.0225(5) Uani 1 1 d . . . . .
C2 C 0.6219(5) 0.5773(2) 0.3382(4) 0.0388(11) Uani 1 1 d . . . . .
H2A H 0.537916 0.592605 0.384196 0.047 Uiso 1 1 calc R U . . .
H2B H 0.561871 0.563683 0.280517 0.047 Uiso 1 1 calc R U . . .
O3 O 0.9126(5) 0.750000 0.1130(3) 0.0256(8) Uani 1 2 d S T P . .
C3 C 0.7114(5) 0.51854(19) 0.3799(3) 0.0336(9) Uani 1 1 d . . . . .
O5 O 0.7766(5) 0.750000 0.4349(3) 0.0421(11) Uani 1 2 d DS T P . .
H5B H 0.670(3) 0.750000 0.424(5) 0.051 Uiso 1 2 d DS U P . .
H5A H 0.802(10) 0.750000 0.494(2) 0.051 Uiso 1 2 d DS U P . .
C5 C 0.8811(8) 0.4212(2) 0.3594(5) 0.0572(14) Uani 1 1 d . . . . .
H5 H 0.935171 0.391679 0.318320 0.069 Uiso 1 1 calc R U . . .
O4 O 0.6307(4) 0.750000 0.0839(2) 0.0240(8) Uani 1 2 d S T P . .
C4 C 0.7906(7) 0.4736(2) 0.3217(4) 0.0458(11) Uani 1 1 d . . . . .
H4 H 0.783291 0.478377 0.255209 0.055 Uiso 1 1 calc R U . . .
C8 C 0.7210(6) 0.5092(2) 0.4783(4) 0.0452(11) Uani 1 1 d . . . . .
H8 H 0.666851 0.538613 0.519572 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8112(7) 0.4561(3) 0.5162(4) 0.0584(15) Uani 1 1 d . . . . .
H7 H 0.816820 0.450163 0.582598 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8912(7) 0.4128(2) 0.4565(5) 0.0570(15) Uani 1 1 d . . . . .
H6 H 0.952487 0.377740 0.481967 0.068 Uiso 1 1 calc R U . . .
C9 C 0.7816(6) 0.750000 0.0571(3) 0.0179(10) Uani 1 2 d S T P . .
C10 C 0.8021(7) 0.750000 -0.0520(4) 0.0307(13) Uani 1 2 d S T P . .
H10A H 0.743455 0.711578 -0.076939 0.037 Uiso 0.5 1 calc R U P . .
H10B H 0.743455 0.788422 -0.076939 0.037 Uiso 0.5 1 calc R U P . .
C11 C 0.9764(7) 0.750000 -0.0928(4) 0.0272(12) Uani 1 2 d S T P B .
C12 C 1.0582(6) 0.8080(3) -0.1144(4) 0.0591(17) Uani 1 1 d . . . . .
H12 H 0.988840 0.844575 -0.105986 0.071 Uiso 1 1 calc R U . A 1
C13A C 1.2088(12) 0.8235(6) -0.1437(7) 0.042(3) Uiso 0.53(2) 1 d . . P B 1
C14A C 1.2958(19) 0.7380(14) -0.1750(10) 0.021(6) Uiso 0.266(12) 1 d . . P B 1
C13B C 1.2302(15) 0.7927(7) -0.1674(8) 0.032(4) Uiso 0.47(2) 1 d . . P B 2
C14B C 1.301(4) 0.7206(16) -0.1745(19) 0.037(10) Uiso 0.234(12) 1 d . . P B 2
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'
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
O4 Dy1 O2 76.22(10) 6_656 4_565
O4 Dy1 O2 76.22(10) 6_656 6_656
O2 Dy1 O2 68.56(12) 4_565 6_656
O4 Dy1 O3 146.41(12) 6_656 .
O2 Dy1 O3 76.15(10) 4_565 .
O2 Dy1 O3 76.15(10) 6_656 .
O4 Dy1 O5 71.69(13) 6_656 .
O2 Dy1 O5 132.56(9) 4_565 .
O2 Dy1 O5 132.56(9) 6_656 .
O3 Dy1 O5 141.90(13) . .
O4 Dy1 O1 83.94(8) 6_656 .
O2 Dy1 O1 138.36(9) 4_565 .
O2 Dy1 O1 71.34(9) 6_656 .
O3 Dy1 O1 104.77(8) . .
O5 Dy1 O1 71.35(8) . .
O4 Dy1 O1 83.94(8) 6_656 7_575
O2 Dy1 O1 71.34(9) 4_565 7_575
O2 Dy1 O1 138.36(9) 6_656 7_575
O3 Dy1 O1 104.77(8) . 7_575
O5 Dy1 O1 71.35(8) . 7_575
O1 Dy1 O1 142.70(15) . 7_575
O4 Dy1 O2 127.29(8) 6_656 .
O2 Dy1 O2 155.67(3) 4_565 .
O2 Dy1 O2 107.83(9) 6_656 .
O3 Dy1 O2 79.63(9) . .
O5 Dy1 O2 68.48(10) . .
O1 Dy1 O2 51.54(8) . .
O1 Dy1 O2 113.31(9) 7_575 .
O4 Dy1 O2 127.29(8) 6_656 7_575
O2 Dy1 O2 107.83(9) 4_565 7_575
O2 Dy1 O2 155.67(3) 6_656 7_575
O3 Dy1 O2 79.63(9) . 7_575
O5 Dy1 O2 68.48(10) . 7_575
O1 Dy1 O2 113.32(9) . 7_575
O1 Dy1 O2 51.53(8) 7_575 7_575
O2 Dy1 O2 64.97(11) . 7_575
O4 Dy1 C1 104.78(9) 6_656 7_575
O2 Dy1 C1 90.47(9) 4_565 7_575
O2 Dy1 C1 158.36(10) 6_656 7_575
O3 Dy1 C1 94.18(9) . 7_575
O5 Dy1 C1 65.83(9) . 7_575
O1 Dy1 C1 130.26(10) . 7_575
O1 Dy1 C1 25.36(10) 7_575 7_575
O2 Dy1 C1 88.97(9) . 7_575
O2 Dy1 C1 26.29(9) 7_575 7_575
O4 Dy1 C1 104.78(9) 6_656 .
O2 Dy1 C1 158.36(10) 4_565 .
O2 Dy1 C1 90.47(9) 6_656 .
O3 Dy1 C1 94.18(9) . .
O5 Dy1 C1 65.83(9) . .
O1 Dy1 C1 25.36(10) . .
O1 Dy1 C1 130.26(10) 7_575 .
O2 Dy1 C1 26.29(9) . .
O2 Dy1 C1 88.97(9) 7_575 .
C1 Dy1 C1 109.74(15) 7_575 .
O1 C1 O2 119.9(3) . .
O1 C1 C2 121.4(3) . .
O2 C1 C2 118.7(3) . .
O1 C1 Dy1 59.68(19) . .
O2 C1 Dy1 60.60(18) . .
C2 C1 Dy1 172.9(3) . .
C1 O1 Dy1 95.0(2) . .
C1 O2 Dy1 152.8(2) . 6_556
C1 O2 Dy1 93.1(2) . .
Dy1 O2 Dy1 111.58(9) 6_556 .
C3 C2 C1 114.3(3) . .
C3 C2 H2A 108.7 . .
C1 C2 H2A 108.7 . .
C3 C2 H2B 108.7 . .
C1 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
C9 O3 Dy1 132.7(3) . .
C4 C3 C8 117.9(4) . .
C4 C3 C2 121.0(4) . .
C8 C3 C2 121.0(4) . .
Dy1 O5 H5B 112(5) . .
Dy1 O5 H5A 134(5) . .
H5B O5 H5A 114(8) . .
C6 C5 C4 120.0(5) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C9 O4 Dy1 146.7(3) . 6_556
C3 C4 C5 121.6(5) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C3 C8 C7 120.4(5) . .
C3 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C6 C7 C8 120.3(5) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C5 C6 C7 119.7(5) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
O4 C9 O3 125.6(4) . .
O4 C9 C10 113.5(4) . .
O3 C9 C10 120.9(4) . .
C11 C10 C9 118.5(4) . .
C11 C10 H10A 107.7 . .
C9 C10 H10A 107.7 . .
C11 C10 H10B 107.7 . .
C9 C10 H10B 107.7 . .
H10A C10 H10B 107.1 . .
C12 C11 C12 117.8(7) . 7_575
C12 C11 C10 121.1(3) . .
C12 C11 C10 121.1(3) 7_575 .
C13A C12 C11 135.1(8) . .
C11 C12 C13B 109.7(7) . .
C13A C12 H12 112.5 . .
C11 C12 H12 112.5 . .
C12 C13A C14A 107.9(12) . 7_575
C12 C13A C14A 100.2(9) . .
C14A C13A C14A 7.9(10) 7_575 .
C14A C14A C13A 147.1(8) 7_575 7_575
C14A C14A C13A 25.0(6) 7_575 .
C13A C14A C13A 122.0(11) 7_575 .
C14B C13B C14B 43(4) 7_575 .
C14B C13B C12 158(3) 7_575 .
C14B C13B C12 121.3(12) . .
C12 C13B C13B 101.4(5) . 7_575
C13B C14B C14B 116(4) 7_575 7_575
C13B C14B C13B 94(4) 7_575 .
C14B C14B C13B 21.1(11) 7_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O4 2.330(3) 6_656
Dy1 O2 2.396(2) 4_565
Dy1 O2 2.396(2) 6_656
Dy1 O3 2.415(4) .
Dy1 O5 2.445(4) .
Dy1 O1 2.495(3) .
Dy1 O1 2.495(3) 7_575
Dy1 O2 2.512(2) .
Dy1 O2 2.512(2) 7_575
Dy1 C1 2.879(4) 7_575
Dy1 C1 2.880(4) .
C1 O1 1.238(5) .
C1 O2 1.277(4) .
C1 C2 1.510(5) .
C2 C3 1.502(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
O3 C9 1.290(6) .
C3 C4 1.369(7) .
C3 C8 1.380(7) .
O5 H5B 0.85(2) .
O5 H5A 0.84(2) .
C5 C6 1.361(8) .
C5 C4 1.382(7) .
C5 H5 0.9300 .
O4 C9 1.244(6) .
C4 H4 0.9300 .
C8 C7 1.395(7) .
C8 H8 0.9300 .
C7 C6 1.362(9) .
C7 H7 0.9300 .
C6 H6 0.9300 .
C9 C10 1.523(7) .
C10 C11 1.484(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.374(6) .
C11 C12 1.374(6) 7_575
C12 C13A 1.292(11) .
C12 C13B 1.570(14) .
C12 H12 0.9300 .
C13A C14A 1.49(3) 7_575
C13A C14A 1.92(3) .
C14A C14A 0.49(6) 7_575
C13B C14B 0.63(3) 7_575
C13B C14B 1.57(3) .
C13B C13B 1.73(3) 7_575
C14B C14B 1.19(6) 7_575
