#------------------------------------------------------------------------------
#$Date: 2021-09-14 11:42:24 +0300 (Tue, 14 Sep 2021) $
#$Revision: 269127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564621.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_1564621
loop_
_publ_author_name
'Zhang, Ju-Wen'
'Wang, Cen-Ru'
'Liu, Wen-Hua'
'Xu, Shuang'
'Liu, Bin-Qiu'
_publ_section_title
;
 Two kinds of 2,4-dichlorobenzoate-based lanthanide coordination polymers
 tuned by 4,4′-bipyridine: Syntheses, structures,
 photoluminescence, and magnetism
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119648
_journal_paper_doi               10.1016/j.ica.2020.119648
_journal_volume                  508
_journal_year                    2020
_chemical_formula_sum            'C25 H21 Cl6 Eu O8'
_chemical_formula_weight         814.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.0470(10)
_cell_angle_beta                 90.3230(10)
_cell_angle_gamma                108.1310(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6154(4)
_cell_length_b                   12.8506(5)
_cell_length_c                   13.9804(6)
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      1.12
_cell_volume                     1494.53(11)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0178
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11216
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  0.7570
_exptl_absorpt_correction_T_min  0.7220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Strip
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+0.0281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                6675
_reflns_number_total             7416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-508-119648.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1564621
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu -0.257732(12) -0.499691(10) 1.022094(9) 0.01918(4) Uani 1 1 d . . .
Cl1 Cl 0.28069(12) 0.10777(8) 1.56793(8) 0.0700(3) Uani 1 1 d . . .
O1 O 0.1841(2) -0.37835(17) 1.12799(15) 0.0365(4) Uani 1 1 d . . .
C1 C 0.2188(3) -0.0286(3) 1.4578(2) 0.0389(7) Uani 1 1 d . . .
Cl2 Cl 0.33015(9) -0.32027(7) 1.34536(7) 0.0511(2) Uani 1 1 d . . .
C2 C 0.1012(3) -0.0522(3) 1.3857(2) 0.0426(7) Uani 1 1 d . . .
H2A H 0.0536 0.0035 1.3960 0.051 Uiso 1 1 calc R . .
O2 O -0.05216(19) -0.40903(17) 1.14590(15) 0.0337(4) Uani 1 1 d . . .
Cl3 Cl -0.60870(13) -1.21864(8) 0.64766(8) 0.0650(3) Uani 1 1 d . . .
O3 O -0.3881(2) -0.51178(18) 1.16757(15) 0.0326(4) Uani 1 1 d . . .
H26A H -0.480(5) -0.539(4) 1.151(4) 0.099(17) Uiso 1 1 d . . .
C3 C 0.0561(3) -0.1611(3) 1.2977(2) 0.0354(6) Uani 1 1 d . . .
H3A H -0.0239 -0.1789 1.2494 0.043 Uiso 1 1 calc R . .
Cl4 Cl -0.90002(8) -0.93726(7) 0.87605(8) 0.0508(2) Uani 1 1 d . . .
O4 O -0.2129(2) -0.66025(19) 1.05557(19) 0.0414(5) Uani 1 1 d . . .
H24A H -0.114(4) -0.658(3) 1.060(3) 0.069(12) Uiso 1 1 d . . .
C4 C 0.1279(3) -0.2442(2) 1.28038(19) 0.0256(5) Uani 1 1 d . . .
Cl5 Cl -0.31323(12) -0.20731(10) 0.84616(9) 0.0645(3) Uani 1 1 d . . .
O5 O -0.48780(19) -0.63852(16) 0.94739(15) 0.0331(4) Uani 1 1 d . . .
C5 C 0.2424(3) -0.2178(2) 1.3566(2) 0.0300(5) Uani 1 1 d . . .
Cl6 Cl -0.03597(14) -0.27774(13) 0.50711(9) 0.0878(4) Uani 1 1 d . . .
O6 O -0.7251(2) -0.69380(16) 0.88804(15) 0.0325(4) Uani 1 1 d . . .
C6 C 0.2890(3) -0.1104(3) 1.4456(2) 0.0364(6) Uani 1 1 d . . .
H6A H 0.3657 -0.0939 1.4959 0.044 Uiso 1 1 calc R . .
O7 O -0.31547(19) -0.43578(18) 0.88624(16) 0.0342(4) Uani 1 1 d . . .
C7 C 0.0831(3) -0.3535(2) 1.17689(19) 0.0243(5) Uani 1 1 d . . .
O8 O -0.07950(19) -0.36796(18) 0.95046(15) 0.0330(4) Uani 1 1 d . . .
C8 C -0.1817(3) -0.3835(2) 0.8836(2) 0.0288(5) Uani 1 1 d . . .
C9 C -0.1418(3) -0.3484(2) 0.7941(2) 0.0320(6) Uani 1 1 d . . .
C10 C -0.2015(3) -0.2753(3) 0.7682(3) 0.0400(7) Uani 1 1 d . . .
C11 C -0.1693(4) -0.2536(3) 0.6790(3) 0.0497(8) Uani 1 1 d . . .
H11A H -0.2089 -0.2047 0.6618 0.060 Uiso 1 1 calc R . .
C12 C -0.6097(3) -0.7172(2) 0.89749(19) 0.0246(5) Uani 1 1 d . . .
C13 C -0.6149(3) -0.8450(2) 0.8419(2) 0.0261(5) Uani 1 1 d . . .
C14 C -0.7392(3) -0.9461(2) 0.8235(2) 0.0312(6) Uani 1 1 d . . .
C15 C -0.7366(3) -1.0610(3) 0.7644(2) 0.0402(7) Uani 1 1 d . . .
H15A H -0.8199 -1.1279 0.7520 0.048 Uiso 1 1 calc R . .
C16 C -0.6100(4) -1.0751(3) 0.7241(2) 0.0397(7) Uani 1 1 d . . .
C17 C -0.4843(4) -0.9773(3) 0.7434(3) 0.0430(7) Uani 1 1 d . . .
H17A H -0.3986 -0.9877 0.7173 0.052 Uiso 1 1 calc R . .
C18 C -0.3460(4) -0.4313(4) 1.2749(3) 0.0633(11) Uani 1 1 d . . .
H18A H -0.3731 -0.3612 1.2860 0.076 Uiso 1 1 calc R . .
H18B H -0.2392 -0.4045 1.2914 0.076 Uiso 1 1 calc R . .
C19 C -0.4130(5) -0.4825(4) 1.3479(3) 0.0754(13) Uani 1 1 d . . .
H19A H -0.3819 -0.4222 1.4187 0.113 Uiso 1 1 calc R . .
H19B H -0.3822 -0.5492 1.3405 0.113 Uiso 1 1 calc R . .
H19C H -0.5188 -0.5097 1.3321 0.113 Uiso 1 1 calc R . .
C20 C -0.3019(4) -0.7632(3) 1.0683(3) 0.0495(8) Uani 1 1 d . . .
H20A H -0.4044 -0.7806 1.0434 0.059 Uiso 1 1 calc R . .
H20B H -0.2937 -0.7464 1.1424 0.059 Uiso 1 1 calc R . .
C21 C -0.2589(5) -0.8721(4) 1.0098(4) 0.0791(13) Uani 1 1 d . . .
H21A H -0.3226 -0.9395 1.0206 0.119 Uiso 1 1 calc R . .
H21B H -0.1582 -0.8562 1.0352 0.119 Uiso 1 1 calc R . .
H21C H -0.2685 -0.8901 0.9361 0.119 Uiso 1 1 calc R . .
C22 C -0.4882(3) -0.8635(3) 0.8023(2) 0.0353(6) Uani 1 1 d . . .
H22A H -0.4034 -0.7973 0.8159 0.042 Uiso 1 1 calc R . .
C23 C -0.0468(3) -0.3967(3) 0.7313(3) 0.0405(7) Uani 1 1 d . . .
H23A H -0.0038 -0.4433 0.7493 0.049 Uiso 1 1 calc R . .
C24 C -0.0780(4) -0.3058(3) 0.6172(3) 0.0505(9) Uani 1 1 d . . .
C25 C -0.0150(4) -0.3765(3) 0.6421(3) 0.0490(8) Uani 1 1 d . . .
H25A H 0.0477 -0.4100 0.5999 0.059 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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 Eu1 O5 152.80(7) . .
O2 Eu1 O1 104.23(7) . 2_547
O5 Eu1 O1 83.50(7) . 2_547
O2 Eu1 O6 79.27(7) . 2_447
O5 Eu1 O6 110.05(6) . 2_447
O1 Eu1 O6 143.73(7) 2_547 2_447
O2 Eu1 O3 84.00(7) . .
O5 Eu1 O3 74.33(7) . .
O1 Eu1 O3 140.56(7) 2_547 .
O6 Eu1 O3 75.43(7) 2_447 .
O2 Eu1 O4 73.89(7) . .
O5 Eu1 O4 84.37(7) . .
O1 Eu1 O4 71.49(8) 2_547 .
O6 Eu1 O4 141.05(7) 2_447 .
O3 Eu1 O4 74.17(7) . .
O2 Eu1 O7 127.10(7) . .
O5 Eu1 O7 79.93(7) . .
O1 Eu1 O7 76.36(7) 2_547 .
O6 Eu1 O7 73.41(7) 2_447 .
O3 Eu1 O7 129.14(6) . .
O4 Eu1 O7 145.53(8) . .
O2 Eu1 O8 77.27(7) . .
O5 Eu1 O8 129.43(7) . .
O1 Eu1 O8 70.97(7) 2_547 .
O6 Eu1 O8 74.84(7) 2_447 .
O3 Eu1 O8 147.24(7) . .
O4 Eu1 O8 124.32(6) . .
O7 Eu1 O8 52.40(6) . .
O2 Eu1 C8 103.02(7) . .
O5 Eu1 C8 104.10(7) . .
O1 Eu1 C8 69.65(7) 2_547 .
O6 Eu1 C8 74.38(7) 2_447 .
O3 Eu1 C8 147.01(7) . .
O4 Eu1 C8 138.82(7) . .
O7 Eu1 C8 26.19(7) . .
O8 Eu1 C8 26.36(7) . .
O2 Eu1 C12 97.64(6) . 2_447
O5 Eu1 C12 91.43(6) . 2_447
O1 Eu1 C12 141.29(7) 2_547 2_447
O6 Eu1 C12 18.98(6) 2_447 2_447
O3 Eu1 C12 72.56(6) . 2_447
O4 Eu1 C12 146.35(7) . 2_447
O7 Eu1 C12 64.98(6) . 2_447
O8 Eu1 C12 83.49(6) . 2_447
C8 Eu1 C12 74.56(7) . 2_447
C7 O1 Eu1 149.18(17) . 2_547
C6 C1 C2 122.0(3) . .
C6 C1 Cl1 118.2(2) . .
C2 C1 Cl1 119.8(2) . .
C1 C2 C3 118.3(3) . .
C7 O2 Eu1 153.03(18) . .
C18 O3 Eu1 127.28(19) . .
C2 C3 C4 121.4(3) . .
C20 O4 Eu1 135.46(18) . .
C5 C4 C3 118.0(2) . .
C5 C4 C7 124.1(2) . .
C3 C4 C7 117.8(2) . .
C12 O5 Eu1 174.23(18) . .
C6 C5 C4 121.8(3) . .
C6 C5 Cl2 117.1(2) . .
C4 C5 Cl2 121.0(2) . .
C12 O6 Eu1 123.20(16) . 2_447
C1 C6 C5 118.3(3) . .
C8 O7 Eu1 94.09(15) . .
O1 C7 O2 125.5(2) . .
O1 C7 C4 117.0(2) . .
O2 C7 C4 117.5(2) . .
C8 O8 Eu1 91.50(15) . .
O7 C8 O8 121.3(2) . .
O7 C8 C9 119.3(2) . .
O8 C8 C9 119.2(2) . .
O7 C8 Eu1 59.72(13) . .
O8 C8 Eu1 62.13(14) . .
C9 C8 Eu1 167.57(19) . .
C23 C9 C10 118.9(3) . .
C23 C9 C8 117.9(3) . .
C10 C9 C8 123.2(3) . .
C9 C10 C11 120.5(3) . .
C9 C10 Cl5 121.1(2) . .
C11 C10 Cl5 118.4(3) . .
C24 C11 C10 118.9(3) . .
O6 C12 O5 123.6(2) . .
O6 C12 C13 118.4(2) . .
O5 C12 C13 117.9(2) . .
O6 C12 Eu1 37.82(12) . 2_447
O5 C12 Eu1 86.01(15) . 2_447
C13 C12 Eu1 156.05(16) . 2_447
C22 C13 C14 117.9(2) . .
C22 C13 C12 117.3(2) . .
C14 C13 C12 124.8(2) . .
C15 C14 C13 120.5(3) . .
C15 C14 Cl4 116.4(2) . .
C13 C14 Cl4 123.0(2) . .
C16 C15 C14 119.6(3) . .
C17 C16 C15 121.2(3) . .
C17 C16 Cl3 119.4(2) . .
C15 C16 Cl3 119.4(2) . .
C16 C17 C22 118.7(3) . .
O3 C18 C19 114.3(3) . .
O4 C20 C21 112.7(3) . .
C17 C22 C13 122.0(3) . .
C25 C23 C9 121.0(3) . .
C11 C24 C25 121.8(3) . .
C11 C24 Cl6 119.0(3) . .
C25 C24 Cl6 119.1(3) . .
C24 C25 C23 118.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.2825(17) .
Eu1 O5 2.2861(17) .
Eu1 O1 2.3439(19) 2_547
Eu1 O6 2.3664(18) 2_447
Eu1 O3 2.4262(19) .
Eu1 O4 2.4434(19) .
Eu1 O7 2.4664(19) .
Eu1 O8 2.5193(19) .
Eu1 C8 2.849(3) .
Eu1 C12 3.229(3) 2_447
Cl1 C1 1.739(3) .
O1 C7 1.241(3) .
O1 Eu1 2.3439(18) 2_547
C1 C6 1.375(4) .
C1 C2 1.386(4) .
Cl2 C5 1.732(3) .
C2 C3 1.388(4) .
O2 C7 1.250(3) .
Cl3 C16 1.737(3) .
O3 C18 1.415(4) .
C3 C4 1.391(4) .
Cl4 C14 1.732(3) .
O4 C20 1.413(4) .
C4 C5 1.391(3) .
C4 C7 1.509(3) .
Cl5 C10 1.720(3) .
O5 C12 1.259(3) .
C5 C6 1.385(4) .
Cl6 C24 1.735(3) .
O6 C12 1.255(3) .
O6 Eu1 2.3663(18) 2_447
O7 C8 1.261(3) .
O8 C8 1.265(3) .
C8 C9 1.502(4) .
C9 C23 1.387(4) .
C9 C10 1.394(4) .
C10 C11 1.396(4) .
C11 C24 1.374(5) .
C12 C13 1.502(3) .
C12 Eu1 3.229(2) 2_447
C13 C22 1.390(4) .
C13 C14 1.396(3) .
C14 C15 1.390(4) .
C15 C16 1.378(4) .
C16 C17 1.377(4) .
C17 C22 1.382(4) .
C18 C19 1.470(5) .
C20 C21 1.505(5) .
C23 C25 1.387(4) .
C24 C25 1.379(5) .
