#------------------------------------------------------------------------------
#$Date: 2022-09-03 02:03:18 +0300 (Sat, 03 Sep 2022) $
#$Revision: 277607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/11/7711128.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_7711128
loop_
_publ_author_name
'Youssef, Heba'
'Schäfer, Thomas C.'
'Becker, Jonathan'
'Sedykh, Alexander E.'
'Basso, Leonardo'
'Pietzonka, Clemens'
'Taydakov, Ilya V.'
'Kraus, Florian'
'Müller-Buschbaum, Klaus'
_publ_section_title
;
 3D-Frameworks and 2D-Networks of Lanthanide Coordination Polymers with
 3-Pyridylpyrazole: Photophysical and Magnetic Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01999J
_journal_year                    2022
_chemical_formula_sum            'C28 H27 Cl6 Eu2 N11'
_chemical_formula_weight         1034.22
_chemical_name_systematic        5
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-29 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.890(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0250(4)
_cell_length_b                   15.2238(6)
_cell_length_c                   14.0272(6)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.68
_cell_volume                     1870.91(14)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2018)'
_computing_data_collection       'APEX3 v2018.7.2 (Bruker-AXS, 2018)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            215518
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.444
_diffrn_source                   'rotating-anode X-ray tube (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    3.787
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0202
_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)+(0.0162P)²+3.1831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3691
_reflns_number_total             4305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01999j2.cif
_cod_data_source_block           2D_Eu23-PyPzH3Cl62MeCN
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711128
_shelx_shelxl_version_number     2018/3
_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   0.737
_shelx_estimated_absorpt_t_max   0.791
_exptl_absorpt_special_details
;
Semi-empirical absorption corrections were performed by utilizing
the redundancy of the data to analyse equivalent intensities in
terms of a multipolar spherical harmonic expansion and
compensating for it.
;
loop_
_space_group_symop_operation_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_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
Eu1 Eu 0.14870(2) 0.46478(2) 0.14273(2) 0.01020(4) Uani 1 1 d . . . . .
Cl1 Cl 0.09615(7) 0.61350(4) 0.23159(5) 0.01581(12) Uani 1 1 d . . . . .
Cl2 Cl -0.14333(7) 0.44571(4) 0.03027(5) 0.01804(13) Uani 1 1 d . . . . .
Cl3 Cl 0.23661(8) 0.31498(4) 0.08496(5) 0.02251(15) Uani 1 1 d . . . . .
N1 N 0.5084(2) 0.89113(15) 0.24997(16) 0.0146(4) Uani 1 1 d D U . . .
N2 N 0.4112(2) 0.62566(14) 0.17485(16) 0.0138(4) Uani 1 1 d D U . . .
H2A H 0.339816 0.654801 0.194653 0.017 Uiso 1 1 calc R U . . .
N3 N 0.4048(2) 0.53820(14) 0.15649(16) 0.0133(4) Uani 1 1 d D U . . .
C1 C 0.4943(3) 0.80406(17) 0.23597(19) 0.0140(5) Uani 1 1 d D U . . .
H1 H 0.431652 0.772654 0.269813 0.017 Uiso 1 1 calc R U . . .
C2 C 0.6006(4) 0.93415(19) 0.2045(2) 0.0243(6) Uani 1 1 d D U . . .
H2 H 0.611244 0.995885 0.213403 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6814(4) 0.8928(2) 0.1448(3) 0.0305(8) Uani 1 1 d D U . . .
H3 H 0.748081 0.925368 0.115061 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6634(3) 0.80320(19) 0.1291(2) 0.0245(6) Uani 1 1 d D U . . .
H4 H 0.716562 0.773545 0.087864 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5660(3) 0.75716(17) 0.17480(19) 0.0142(5) Uani 1 1 d D U . . .
C6 C 0.5387(3) 0.66313(17) 0.15946(19) 0.0134(5) Uani 1 1 d D U . . .
C7 C 0.6210(3) 0.59663(18) 0.1292(2) 0.0189(6) Uani 1 1 d D U . . .
H7 H 0.716352 0.601371 0.112047 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5333(3) 0.52061(18) 0.1292(2) 0.0171(5) Uani 1 1 d D U . . .
H8 H 0.561785 0.463800 0.111963 0.020 Uiso 1 1 calc R U . . .
N7 N 0.2600(5) 0.3972(2) 0.6057(4) 0.0746(14) Uani 1 1 d . U . . .
C17 C 0.2001(5) 0.3316(3) 0.6033(3) 0.0434(9) Uani 1 1 d . U . . .
C18 C 0.1274(4) 0.2472(2) 0.6041(3) 0.0411(9) Uani 1 1 d . U . . .
H18A H 0.141854 0.226848 0.671957 0.062 Uiso 1 1 calc R U . . .
H18B H 0.172867 0.204780 0.566896 0.062 Uiso 1 1 calc R U . . .
H18C H 0.017982 0.252715 0.573817 0.062 Uiso 1 1 calc R U . . .
N4 N 0.336(3) 0.4208(10) 0.3068(15) 0.013(3) Uani 0.5 1 d D U P A -1
N5 N 0.6464(12) 0.5047(7) 0.6252(9) 0.0115(18) Uani 0.5 1 d D U P A -1
H5 H 0.687376 0.452032 0.635968 0.014 Uiso 0.5 1 calc R U P A -1
N6 N 0.683(3) 0.5714(10) 0.6888(14) 0.012(3) Uani 0.5 1 d D U P A -1
C9 C 0.3903(15) 0.4806(8) 0.3776(11) 0.013(2) Uani 0.5 1 d D U P A -1
H9 H 0.362931 0.540480 0.365097 0.016 Uiso 0.5 1 calc R U P A -1
C10 C 0.3770(9) 0.3371(4) 0.3260(5) 0.0141(14) Uani 0.5 1 d D U P A -1
H10 H 0.343004 0.294670 0.275866 0.017 Uiso 0.5 1 calc R U P A -1
C11 C 0.4662(6) 0.3092(3) 0.4148(4) 0.0159(10) Uani 0.5 1 d D U P A -1
H11 H 0.489663 0.248631 0.425770 0.019 Uiso 0.5 1 calc R U P A -1
C12 C 0.5208(7) 0.3695(4) 0.4871(5) 0.0137(12) Uani 0.5 1 d D U P A -1
H12 H 0.581826 0.351456 0.548942 0.016 Uiso 0.5 1 calc R U P A -1
C13 C 0.4852(19) 0.4581(7) 0.4683(11) 0.015(2) Uani 0.5 1 d D U P A -1
C14 C 0.5411(17) 0.5261(6) 0.5435(10) 0.0101(18) Uani 0.5 1 d D U P A -1
C15 C 0.5043(7) 0.6128(4) 0.5545(5) 0.0143(12) Uani 0.5 1 d D U P A -1
H15 H 0.432949 0.647734 0.509413 0.017 Uiso 0.5 1 calc R U P A -1
C16 C 0.5946(9) 0.6385(4) 0.6464(5) 0.0136(14) Uani 0.5 1 d D U P A -1
H16 H 0.593442 0.695244 0.674415 0.016 Uiso 0.5 1 calc R U P A -1
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'
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
_geom_angle_publ_flag
N3 Eu1 N1 140.57(7) . 2_545 ?
N3 Eu1 N4 70.0(7) . . ?
N1 Eu1 N4 72.6(7) 2_545 . ?
N3 Eu1 Cl3 93.99(5) . . ?
N1 Eu1 Cl3 93.01(5) 2_545 . ?
N4 Eu1 Cl3 82.4(4) . . ?
N3 Eu1 Cl1 81.49(5) . . ?
N1 Eu1 Cl1 84.94(5) 2_545 . ?
N4 Eu1 Cl1 87.5(4) . . ?
Cl3 Eu1 Cl1 169.82(2) . . ?
N3 Eu1 Cl2 145.48(5) . . ?
N1 Eu1 Cl2 72.57(5) 2_545 . ?
N4 Eu1 Cl2 144.5(7) . . ?
Cl3 Eu1 Cl2 92.91(2) . . ?
Cl1 Eu1 Cl2 95.97(2) . . ?
N3 Eu1 Cl2 70.96(5) . 3_565 ?
N1 Eu1 Cl2 146.47(5) 2_545 3_565 ?
N4 Eu1 Cl2 140.7(7) . 3_565 ?
Cl3 Eu1 Cl2 95.77(2) . 3_565 ?
Cl1 Eu1 Cl2 91.37(2) . 3_565 ?
Cl2 Eu1 Cl2 74.71(2) . 3_565 ?
N3 Eu1 Eu1 108.00(5) . 3_565 ?
N1 Eu1 Eu1 109.87(5) 2_545 3_565 ?
N4 Eu1 Eu1 176.9(7) . 3_565 ?
Cl3 Eu1 Eu1 95.474(17) . 3_565 ?
Cl1 Eu1 Eu1 94.599(15) . 3_565 ?
Cl2 Eu1 Eu1 37.596(13) . 3_565 ?
Cl2 Eu1 Eu1 37.110(13) 3_565 3_565 ?
Eu1 Cl2 Eu1 105.29(2) . 3_565 ?
C2 N1 C1 117.6(2) . . ?
C2 N1 Eu1 124.23(18) . 2 ?
C1 N1 Eu1 118.17(17) . 2 ?
C6 N2 N3 112.6(2) . . ?
C6 N2 H2A 123.7 . . ?
N3 N2 H2A 123.7 . . ?
C8 N3 N2 104.6(2) . . ?
C8 N3 Eu1 136.92(18) . . ?
N2 N3 Eu1 116.38(15) . . ?
N1 C1 C5 123.8(2) . . ?
N1 C1 H1 118.1 . . ?
C5 C1 H1 118.1 . . ?
N1 C2 C3 123.0(3) . . ?
N1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C1 C5 C4 117.6(2) . . ?
C1 C5 C6 120.5(2) . . ?
C4 C5 C6 121.9(2) . . ?
N2 C6 C7 106.4(2) . . ?
N2 C6 C5 120.8(2) . . ?
C7 C6 C5 132.8(2) . . ?
C6 C7 C8 105.0(2) . . ?
C6 C7 H7 127.5 . . ?
C8 C7 H7 127.5 . . ?
N3 C8 C7 111.4(2) . . ?
N3 C8 H8 124.3 . . ?
C7 C8 H8 124.3 . . ?
N7 C17 C18 177.8(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 N4 C9 117.4(12) . . ?
C10 N4 Eu1 121.0(9) . . ?
C9 N4 Eu1 121.6(9) . . ?
N6 N5 C14 113.2(9) . . ?
N6 N5 H5 123.4 . . ?
C14 N5 H5 123.4 . . ?
N5 N6 C16 104.9(10) . . ?
N4 C9 C13 122.8(11) . . ?
N4 C9 H9 118.6 . . ?
C13 C9 H9 118.6 . . ?
N4 C10 C11 123.4(9) . . ?
N4 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 118.9(7) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C9 C13 C12 118.1(9) . . ?
C9 C13 C14 120.6(8) . . ?
C12 C13 C14 121.2(7) . . ?
N5 C14 C15 106.2(8) . . ?
N5 C14 C13 119.3(7) . . ?
C15 C14 C13 134.5(8) . . ?
C14 C15 C16 105.5(7) . . ?
C14 C15 H15 127.2 . . ?
C16 C15 H15 127.2 . . ?
N6 C16 C15 110.3(8) . . ?
N6 C16 H16 124.9 . . ?
C15 C16 H16 124.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 N3 2.533(2) . ?
Eu1 N1 2.561(2) 2_545 ?
Eu1 N4 2.595(15) . ?
Eu1 Cl3 2.6068(7) . ?
Eu1 Cl1 2.6812(6) . ?
Eu1 Cl2 2.7428(6) . ?
Eu1 Cl2 2.7734(6) 3_565 ?
Eu1 Eu1 4.3849(3) 3_565 ?
N1 C2 1.335(3) . ?
N1 C1 1.341(3) . ?
N2 C6 1.348(3) . ?
N2 N3 1.355(3) . ?
N2 H2A 0.8800 . ?
N3 C8 1.332(3) . ?
C1 C5 1.390(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.460(3) . ?
C6 C7 1.382(4) . ?
C7 C8 1.402(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N7 C17 1.132(5) . ?
C17 C18 1.444(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N4 C10 1.337(13) . ?
N4 C9 1.349(13) . ?
N5 N6 1.341(13) . ?
N5 C14 1.342(10) . ?
N5 H5 0.8800 . ?
N6 C16 1.343(13) . ?
C9 C13 1.396(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.478(6) . ?
C14 C15 1.377(10) . ?
C15 C16 1.405(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
