#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:57:31 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/76/7057674.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_7057674
loop_
_publ_author_name
'Ghosh, Sagar'
'Hari, Nairita'
'Pinkowicz, Dawid'
'Fitta, Magdalena'
'Mohanta, Sasankasekhar'
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of a series of
 ZnII2LnIII2 compounds (Ln = Gd, Tb, Dy, Ho and Er): contrasting
 structural and magnetic features
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15917
_journal_paper_doi               10.1039/C8NJ02532K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C34 H52 Cl2 N4 O16 Tb2 Zn2'
_chemical_formula_weight         1292.27
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.392(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6443(18)
_cell_length_b                   12.6159(19)
_cell_length_c                   16.488(3)
_cell_measurement_reflns_used    7738
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.47
_cell_volume                     2270.3(6)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0570
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27103
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_min         1.872
_exptl_absorpt_coefficient_mu    4.307
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.7460
_exptl_transmission_factor_min   0.3614
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3889
_reflns_number_total             4689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj02532k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7057673--7057677.cif.'
_cod_original_cell_volume        2270.4(6)
_cod_database_code               7057674
_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   0.511
_shelx_estimated_absorpt_t_max   0.584
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
C1 C 0.5387(3) 0.3270(3) 0.7562(3) 0.0376(9) Uani 1 1 d . .
C2 C 0.5295(4) 0.4281(4) 0.7184(3) 0.0425(10) Uani 1 1 d . .
C3 C 0.5333(5) 0.4412(4) 0.6367(3) 0.0543(13) Uani 1 1 d . .
H3 H 0.5271 0.5087 0.6129 0.065 Uiso 1 1 calc R U
C4 C 0.5463(4) 0.3541(5) 0.5899(3) 0.0594(14) Uani 1 1 d . .
H4 H 0.5453 0.3627 0.5336 0.071 Uiso 1 1 calc R U
C5 C 0.5606(4) 0.2561(5) 0.6259(3) 0.0577(13) Uani 1 1 d . .
H5 H 0.5711 0.1983 0.5942 0.069 Uiso 1 1 calc R U
C6 C 0.5598(4) 0.2401(4) 0.7099(3) 0.0445(10) Uani 1 1 d . .
C7 C 0.5948(4) 0.1369(4) 0.7484(3) 0.0510(11) Uani 1 1 d . .
H7 H 0.6232 0.0879 0.7177 0.061 Uiso 1 1 calc R U
C8 C 0.6457(5) 0.0078(4) 0.8612(4) 0.0605(13) Uani 1 1 d . .
H8A H 0.6924 -0.0244 0.8291 0.073 Uiso 1 1 calc R U
H8B H 0.5830 -0.0418 0.8631 0.073 Uiso 1 1 calc R U
C9 C 0.7285(5) 0.0359(4) 0.9513(4) 0.0564(13) Uani 1 1 d . .
H9A H 0.7642 -0.0281 0.9827 0.068 Uiso 1 1 calc R U
H9B H 0.7946 0.0809 0.9486 0.068 Uiso 1 1 calc R U
C10 C 0.7289(4) 0.1643(4) 1.0656(3) 0.0467(11) Uani 1 1 d . .
H10A H 0.7903 0.2005 1.0484 0.056 Uiso 1 1 calc R U
H10B H 0.7705 0.1247 1.1180 0.056 Uiso 1 1 calc R U
C11 C 0.6438(4) 0.2441(4) 1.0823(3) 0.0442(10) Uani 1 1 d . .
H11A H 0.5904 0.2086 1.1075 0.053 Uiso 1 1 calc R U
H11B H 0.6914 0.2963 1.1236 0.053 Uiso 1 1 calc R U
C12 C 0.5010(6) 0.6130(4) 0.7381(4) 0.0679(15) Uani 1 1 d . .
H12A H 0.5752 0.6369 0.7310 0.102 Uiso 1 1 calc R U
H12B H 0.4810 0.6591 0.7776 0.102 Uiso 1 1 calc R U
H12C H 0.4355 0.6139 0.6831 0.102 Uiso 1 1 calc R U
C13 C 0.9457(5) 0.3823(5) 0.8892(4) 0.0793(19) Uani 1 1 d . .
H13A H 0.9791 0.3157 0.9147 0.119 Uiso 1 1 calc R U
H13B H 1.0042 0.4376 0.9135 0.119 Uiso 1 1 calc R U
H13C H 0.9275 0.3792 0.8278 0.119 Uiso 1 1 calc R U
C14 C 0.8307(4) 0.4048(4) 0.9072(3) 0.0477(11) Uani 1 1 d . .
C15 C 0.7586(5) 0.5752(5) 1.2017(3) 0.0639(14) Uani 1 1 d . .
H15A H 0.7248 0.5430 1.2412 0.096 Uiso 1 1 calc R U
H15B H 0.7388 0.6493 1.1963 0.096 Uiso 1 1 calc R U
H15C H 0.8460 0.5666 1.2233 0.096 Uiso 1 1 calc R U
C16 C 0.7058(4) 0.5231(4) 1.1152(3) 0.0399(9) Uani 1 1 d . .
C17 C 0.6942(5) 0.7140(4) 0.9452(5) 0.0737(17) Uani 1 1 d . .
H17A H 0.7584 0.7080 1.0006 0.111 Uiso 1 1 calc R U
H17B H 0.6591 0.7837 0.9391 0.111 Uiso 1 1 calc R U
H17C H 0.7274 0.7021 0.9002 0.111 Uiso 1 1 calc R U
Cl1 Cl 0.33814(11) 0.12442(11) 0.88407(9) 0.0624(3) Uani 1 1 d . .
H2A H 0.617(4) 0.045(3) 1.012(3) 0.056(16) Uiso 1 1 d D .
H4A H 0.549(3) 0.660(4) 0.954(3) 0.065(17) Uiso 1 1 d D .
N1 N 0.5899(4) 0.1076(3) 0.8202(3) 0.0485(9) Uani 1 1 d . .
N2 N 0.6581(3) 0.0913(3) 0.9965(3) 0.0445(9) Uani 1 1 d D .
O1 O 0.5312(3) 0.3212(2) 0.83397(18) 0.0406(7) Uani 1 1 d . .
O2 O 0.5714(2) 0.2964(2) 1.00495(17) 0.0354(6) Uani 1 1 d . .
O3 O 0.5176(3) 0.5078(3) 0.7716(2) 0.0475(7) Uani 1 1 d . .
O4 O 0.6026(3) 0.6376(2) 0.9389(2) 0.0430(7) Uani 1 1 d D .
O5 O 0.7867(3) 0.3357(3) 0.9414(2) 0.0554(8) Uani 1 1 d . .
O6 O 0.7779(3) 0.4937(3) 0.8861(2) 0.0503(8) Uani 1 1 d . .
O7 O 0.7733(3) 0.4906(3) 1.0765(2) 0.0526(8) Uani 1 1 d . .
O8 O 0.5900(2) 0.5132(2) 1.07972(18) 0.0386(6) Uani 1 1 d . .
Tb1 Tb 0.61621(2) 0.44890(2) 0.94027(2) 0.03289(9) Uani 1 1 d . .
Zn1 Zn 0.52583(4) 0.18977(4) 0.90423(3) 0.03821(13) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
O1 C1 C6 124.7(4) . .
O1 C1 C2 117.5(4) . .
C6 C1 C2 117.8(4) . .
O3 C2 C3 125.7(4) . .
O3 C2 C1 112.9(4) . .
C3 C2 C1 121.4(4) . .
C2 C3 C4 120.0(5) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.1(5) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 121.5(5) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C1 119.1(5) . .
C5 C6 C7 117.8(4) . .
C1 C6 C7 122.7(4) . .
N1 C7 C6 125.4(4) . .
N1 C7 H7 117.3 . .
C6 C7 H7 117.3 . .
N1 C8 C9 106.3(4) . .
N1 C8 H8A 110.5 . .
C9 C8 H8A 110.5 . .
N1 C8 H8B 110.5 . .
C9 C8 H8B 110.5 . .
H8A C8 H8B 108.7 . .
N2 C9 C8 109.6(4) . .
N2 C9 H9A 109.8 . .
C8 C9 H9A 109.8 . .
N2 C9 H9B 109.8 . .
C8 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
N2 C10 C11 109.5(3) . .
N2 C10 H10A 109.8 . .
C11 C10 H10A 109.8 . .
N2 C10 H10B 109.8 . .
C11 C10 H10B 109.8 . .
H10A C10 H10B 108.2 . .
O2 C11 C10 111.6(4) . .
O2 C11 H11A 109.3 . .
C10 C11 H11A 109.3 . .
O2 C11 H11B 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
O3 C12 H12A 109.5 . .
O3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O5 C14 O6 120.5(4) . .
O5 C14 C13 119.8(5) . .
O6 C14 C13 119.7(5) . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O7 C16 O8 119.3(4) . .
O7 C16 C15 120.8(4) . .
O8 C16 C15 119.9(4) . .
O4 C17 H17A 109.5 . .
O4 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O4 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C7 N1 C8 121.7(4) . .
C7 N1 Zn1 128.9(3) . .
C8 N1 Zn1 109.1(3) . .
C9 N2 C10 115.5(4) . .
C9 N2 Zn1 107.9(3) . .
C10 N2 Zn1 104.9(3) . .
C9 N2 H2A 108(4) . .
C10 N2 H2A 115(4) . .
Zn1 N2 H2A 106(4) . .
C1 O1 Zn1 128.7(3) . .
C1 O1 Tb1 122.6(3) . .
Zn1 O1 Tb1 102.95(11) . .
C11 O2 Zn1 109.1(2) . .
C11 O2 Tb1 129.2(2) . .
Zn1 O2 Tb1 101.83(11) . .
C2 O3 C12 117.7(4) . .
C2 O3 Tb1 110.7(2) . .
C12 O3 Tb1 127.2(3) . .
C17 O4 Tb1 129.3(3) . .
C17 O4 H4A 113(4) . .
Tb1 O4 H4A 114(4) . .
C14 O5 Tb1 92.8(3) . .
C14 O6 Tb1 93.3(3) . .
C16 O7 Tb1 98.1(3) . .
C16 O8 Tb1 155.1(3) . 3_667
C16 O8 Tb1 90.3(3) . .
Tb1 O8 Tb1 111.97(10) 3_667 .
O1 Tb1 O2 70.83(10) . .
O1 Tb1 O8 83.71(10) . 3_667
O2 Tb1 O8 81.55(10) . 3_667
O1 Tb1 O4 132.31(10) . .
O2 Tb1 O4 142.98(10) . .
O8 Tb1 O4 74.63(10) 3_667 .
O1 Tb1 O7 146.84(11) . .
O2 Tb1 O7 88.41(11) . .
O8 Tb1 O7 119.44(10) 3_667 .
O4 Tb1 O7 79.45(12) . .
O1 Tb1 O6 93.73(11) . .
O2 Tb1 O6 133.30(10) . .
O8 Tb1 O6 142.03(11) 3_667 .
O4 Tb1 O6 79.67(11) . .
O7 Tb1 O6 81.80(11) . .
O1 Tb1 O5 74.48(11) . .
O2 Tb1 O5 79.96(10) . .
O8 Tb1 O5 155.04(11) 3_667 .
O4 Tb1 O5 129.44(10) . .
O7 Tb1 O5 76.67(12) . .
O6 Tb1 O5 53.35(11) . .
O1 Tb1 O8 138.01(10) . .
O2 Tb1 O8 74.68(9) . .
O8 Tb1 O8 68.03(10) 3_667 .
O4 Tb1 O8 70.32(10) . .
O7 Tb1 O8 51.79(9) . .
O6 Tb1 O8 127.70(10) . .
O5 Tb1 O8 122.06(10) . .
O1 Tb1 O3 60.15(10) . .
O2 Tb1 O3 127.47(10) . .
O8 Tb1 O3 75.80(10) 3_667 .
O4 Tb1 O3 73.41(10) . .
O7 Tb1 O3 143.84(11) . .
O6 Tb1 O3 70.32(10) . .
O5 Tb1 O3 102.74(11) . .
O8 Tb1 O3 133.96(9) . .
O1 Zn1 O2 82.91(11) . .
O1 Zn1 N1 86.39(14) . .
O2 Zn1 N1 144.80(14) . .
O1 Zn1 N2 135.93(14) . .
O2 Zn1 N2 83.49(13) . .
N1 Zn1 N2 81.21(15) . .
O1 Zn1 Cl1 115.81(9) . .
O2 Zn1 Cl1 108.84(9) . .
N1 Zn1 Cl1 106.02(12) . .
N2 Zn1 Cl1 108.26(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.317(5) .
C1 C6 1.407(6) .
C1 C2 1.408(6) .
C2 O3 1.373(6) .
C2 C3 1.373(7) .
C3 C4 1.381(7) .
C3 H3 0.9300 .
C4 C5 1.356(8) .
C4 H4 0.9300 .
C5 C6 1.403(6) .
C5 H5 0.9300 .
C6 C7 1.443(7) .
C7 N1 1.260(6) .
C7 H7 0.9300 .
C8 N1 1.470(6) .
C8 C9 1.505(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.463(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.474(6) .
C10 C11 1.505(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O2 1.422(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O3 1.425(6) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.496(6) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 O5 1.242(6) .
C14 O6 1.268(6) .
C15 C16 1.495(7) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O7 1.241(5) .
C16 O8 1.275(5) .
C17 O4 1.414(6) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
Cl1 Zn1 2.2496(13) .
N1 Zn1 2.067(4) .
N2 Zn1 2.143(4) .
N2 H2A 0.848(10) .
O1 Zn1 2.036(3) .
O1 Tb1 2.332(3) .
O2 Zn1 2.058(3) .
O2 Tb1 2.345(3) .
O3 Tb1 2.716(3) .
O4 Tb1 2.386(3) .
O4 H4A 0.801(10) .
O5 Tb1 2.440(3) .
O6 Tb1 2.415(3) .
O7 Tb1 2.409(3) .
O8 Tb1 2.356(3) 3_667
O8 Tb1 2.555(3) .
Tb1 O8 2.356(3) 3_667
