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#$Date: 2022-05-05 23:48:10 +0300 (Thu, 05 May 2022) $
#$Revision: 275038 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061290.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_7061290
loop_
_publ_author_name
'Sharma, Pranay'
'Baishya, Trishnajyoti'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Barcelo-Oliver, Miquel'
'Verma, Akalesh K.'
'Das, Jumi'
'Bhattacharyya, Manjit K.'
_publ_section_title
;
 Structural topologies involving energetically significant antiparallel
 π-stacking and unconventional N(nitrile)⋯π(fumarate) contacts in
 dinuclear Zn(ii) and polymeric Mn(ii) compounds: antiproliferative
 evaluation and theoretical studies
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5296
_journal_page_last               5311
_journal_paper_doi               10.1039/D1NJ04786H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C28 H34 N8 O11 Zn2'
_chemical_formula_weight         789.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-05 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.2820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0928(6)
_cell_length_b                   12.8348(4)
_cell_length_c                   15.5435(5)
_cell_measurement_reflns_used    9586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      4.34
_cell_volume                     3339.95(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43511
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         4.340
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1029 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.8031.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       Block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.775
_exptl_transmission_factor_min   0.667
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00077(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3051
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0373
_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)+(0.0536P)²+14.1848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3051
_reflns_number_total             3051
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04786h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061290--7061291.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061290
_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   0.490
_shelx_estimated_absorpt_t_max   0.635
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
Zn1 Zn 0.20179(2) 0.56973(2) 0.40531(2) 0.01360(16) Uani 1 1 d . . . . .
O1 O 0.30530(10) 0.62825(14) 0.48046(12) 0.0164(4) Uani 1 1 d . . . . .
O7 O 0.37854(10) 0.83563(14) 0.58014(12) 0.0171(4) Uani 1 1 d . . . . .
O3 O 0.35891(12) 0.49854(15) 0.42807(13) 0.0236(4) Uani 1 1 d . . . . .
O8 O 0.37488(13) 0.71966(15) 0.68582(13) 0.0247(4) Uani 1 1 d . . . . .
N1A N 0.15988(13) 0.52225(17) 0.27172(14) 0.0167(5) Uani 1 1 d . . . . .
N1B N 0.19275(14) 0.43823(17) 0.47460(16) 0.0184(5) Uani 1 1 d . . . . .
N4A N 0.20166(17) 0.3117(2) 0.13959(18) 0.0341(6) Uani 1 1 d . . . . .
H4AA H 0.177954 0.275749 0.088210 0.041 Uiso 1 1 calc R U . . .
H4AB H 0.250962 0.296476 0.176462 0.041 Uiso 1 1 calc R U . . .
O1W O 0.38840(18) 0.4872(2) 0.26001(18) 0.0446(6) Uani 1 1 d G . . . .
H1WA H 0.393294 0.484298 0.317898 0.067 Uiso 1 1 d G U . . .
H1WB H 0.393806 0.425050 0.240893 0.067 Uiso 1 1 d G U . . .
C7A C 0.08572(16) 0.5500(2) 0.21465(18) 0.0194(5) Uani 1 1 d . . . . .
H7A H 0.059867 0.606123 0.231771 0.023 Uiso 1 1 calc R U . . .
C6 C 0.39796(15) 0.7494(2) 0.62443(17) 0.0180(5) Uani 1 1 d . . . . .
C2A C 0.19698(17) 0.4452(2) 0.24588(19) 0.0214(6) Uani 1 1 d . . . . .
H2A H 0.249524 0.426562 0.286265 0.026 Uiso 1 1 calc R U . . .
C2 C 0.36500(16) 0.5761(2) 0.47789(18) 0.0178(5) Uani 1 1 d . . . . .
C3A C 0.16186(18) 0.3911(2) 0.16216(19) 0.0230(6) Uani 1 1 d . . . . .
C4 C 0.44560(17) 0.6118(2) 0.5409(2) 0.0298(7) Uani 1 1 d . . . . .
H4 H 0.490665 0.578496 0.535849 0.036 Uiso 1 1 calc R U . . .
C6A C 0.04628(17) 0.4984(2) 0.13142(19) 0.0239(6) Uani 1 1 d . . . . .
H6A H -0.006265 0.518680 0.092353 0.029 Uiso 1 1 calc R U . . .
C7B C 0.24069(18) 0.4283(2) 0.5641(2) 0.0219(6) Uani 1 1 d . . . . .
H7B H 0.279266 0.480841 0.592274 0.026 Uiso 1 1 calc R U . . .
C5B C 0.17912(19) 0.2674(2) 0.5757(2) 0.0303(7) Uani 1 1 d . . . . .
H5B H 0.173531 0.209758 0.611109 0.036 Uiso 1 1 calc R U . . .
C5 C 0.45903(17) 0.6870(2) 0.6038(2) 0.0278(7) Uani 1 1 d . . . . .
H5 H 0.513383 0.702837 0.639539 0.033 Uiso 1 1 calc R U . . .
C2B C 0.13881(17) 0.3633(2) 0.4341(2) 0.0240(6) Uani 1 1 d . . . . .
H2B H 0.105210 0.370583 0.370434 0.029 Uiso 1 1 calc R U . . .
C6B C 0.23569(19) 0.3430(2) 0.6171(2) 0.0279(6) Uani 1 1 d . . . . .
H6B H 0.270507 0.337087 0.680446 0.034 Uiso 0.6667 1 calc R U P A 1
C3B C 0.13035(18) 0.2755(2) 0.4821(2) 0.0278(6) Uani 1 1 d . . . . .
H3B H 0.092499 0.222820 0.451876 0.033 Uiso 0.3333 1 calc R U P B 2
C5A C 0.08358(18) 0.4177(2) 0.10558(19) 0.0245(6) Uani 1 1 d . . . . .
H5A H 0.056288 0.380320 0.049703 0.029 Uiso 1 1 calc R U . . .
O2W O 0.500000 0.6320(5) 0.250000 0.0826(16) Uani 1 2 d DS T P . .
N4B N 0.0772(3) 0.1996(3) 0.4400(3) 0.0395(10) Uani 0.6667 1 d . . P C 1
H4BA H 0.073272 0.144654 0.471860 0.047 Uiso 0.6667 1 calc R U P C 1
H4BB H 0.046452 0.205169 0.380748 0.047 Uiso 0.6667 1 calc R U P C 1
N8B N 0.2944(5) 0.3273(6) 0.7020(5) 0.0272(16) Uani 0.3333 1 d . . P D 2
H8BA H 0.296723 0.268098 0.731490 0.033 Uiso 0.3333 1 calc R U P D 2
H8BB H 0.329990 0.376296 0.727469 0.033 Uiso 0.3333 1 calc R U P D 2
H2W H 0.463(2) 0.579(3) 0.261(3) 0.041 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 O7 106.09(7) . 7_566 ?
O1 Zn1 N1A 129.52(8) . . ?
O7 Zn1 N1A 107.37(8) 7_566 . ?
O1 Zn1 N1B 104.72(8) . . ?
O7 Zn1 N1B 103.82(8) 7_566 . ?
N1A Zn1 N1B 102.67(9) . . ?
C2 O1 Zn1 114.20(16) . . ?
C6 O7 Zn1 122.33(17) . 7_566 ?
C2A N1A C7A 119.1(2) . . ?
C2A N1A Zn1 119.76(18) . . ?
C7A N1A Zn1 119.37(18) . . ?
C7B N1B C2B 119.2(2) . . ?
C7B N1B Zn1 118.52(19) . . ?
C2B N1B Zn1 122.26(19) . . ?
C3A N4A H4AA 120.0 . . ?
C3A N4A H4AB 120.0 . . ?
H4AA N4A H4AB 120.0 . . ?
H1WA O1W H1WB 109.4 . . ?
N1A C7A C6A 121.4(3) . . ?
N1A C7A H7A 119.3 . . ?
C6A C7A H7A 119.3 . . ?
O8 C6 O7 125.3(2) . . ?
O8 C6 C5 119.5(2) . . ?
O7 C6 C5 115.0(2) . . ?
N1A C2A C3A 122.9(3) . . ?
N1A C2A H2A 118.5 . . ?
C3A C2A H2A 118.5 . . ?
O3 C2 O1 124.1(2) . . ?
O3 C2 C4 119.4(2) . . ?
O1 C2 C4 116.4(2) . . ?
N4A C3A C5A 121.8(3) . . ?
N4A C3A C2A 120.8(3) . . ?
C5A C3A C2A 117.3(3) . . ?
C5 C4 C2 124.6(3) . . ?
C5 C4 H4 117.7 . . ?
C2 C4 H4 117.7 . . ?
C5A C6A C7A 119.7(3) . . ?
C5A C6A H6A 120.1 . . ?
C7A C6A H6A 120.1 . . ?
N1B C7B C6B 121.9(3) . . ?
N1B C7B H7B 119.1 . . ?
C6B C7B H7B 119.1 . . ?
C6B C5B C3B 120.0(3) . . ?
C6B C5B H5B 120.0 . . ?
C3B C5B H5B 120.0 . . ?
C4 C5 C6 127.1(3) . . ?
C4 C5 H5 116.5 . . ?
C6 C5 H5 116.5 . . ?
N1B C2B C3B 122.5(3) . . ?
N1B C2B H2B 118.8 . . ?
C3B C2B H2B 118.8 . . ?
N8B C6B C5B 121.1(4) . . ?
N8B C6B C7B 119.3(4) . . ?
C5B C6B C7B 118.7(3) . . ?
C5B C6B H6B 120.7 . . ?
C7B C6B H6B 120.7 . . ?
N4B C3B C5B 120.4(3) . . ?
N4B C3B C2B 121.8(3) . . ?
C5B C3B C2B 117.8(3) . . ?
C5B C3B H3B 121.1 . . ?
C2B C3B H3B 121.1 . . ?
C6A C5A C3A 119.5(3) . . ?
C6A C5A H5A 120.3 . . ?
C3A C5A H5A 120.3 . . ?
C3B N4B H4BA 120.0 . . ?
C3B N4B H4BB 120.0 . . ?
H4BA N4B H4BB 120.0 . . ?
C6B N8B H8BA 120.0 . . ?
C6B N8B H8BB 120.0 . . ?
H8BA N8B H8BB 120.0 . . ?
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
Zn1 O1 1.9435(18) . ?
Zn1 O7 1.9718(18) 7_566 ?
Zn1 N1A 2.016(2) . ?
Zn1 N1B 2.042(2) . ?
O1 C2 1.284(3) . ?
O7 C6 1.280(3) . ?
O3 C2 1.240(3) . ?
O8 C6 1.238(3) . ?
N1A C2A 1.339(4) . ?
N1A C7A 1.346(4) . ?
N1B C7B 1.337(4) . ?
N1B C2B 1.344(4) . ?
N4A C3A 1.368(4) . ?
N4A H4AA 0.8800 . ?
N4A H4AB 0.8800 . ?
O1W H1WA 0.8709 . ?
O1W H1WB 0.8700 . ?
C7A C6A 1.386(4) . ?
C7A H7A 0.9500 . ?
C6 C5 1.495(4) . ?
C2A C3A 1.398(4) . ?
C2A H2A 0.9500 . ?
C2 C4 1.488(4) . ?
C3A C5A 1.397(4) . ?
C4 C5 1.329(4) . ?
C4 H4 0.9500 . ?
C6A C5A 1.377(4) . ?
C6A H6A 0.9500 . ?
C7B C6B 1.393(4) . ?
C7B H7B 0.9500 . ?
C5B C6B 1.380(5) . ?
C5B C3B 1.390(5) . ?
C5B H5B 0.9500 . ?
C5 H5 0.9500 . ?
C2B C3B 1.391(4) . ?
C2B H2B 0.9500 . ?
C6B N8B 1.359(8) . ?
C6B H6B 0.9500 . ?
C3B N4B 1.351(5) . ?
C3B H3B 0.9500 . ?
C5A H5A 0.9500 . ?
O2W H2W 1.018(19) . ?
N4B H4BA 0.8800 . ?
N4B H4BB 0.8800 . ?
N8B H8BA 0.8800 . ?
N8B H8BB 0.8800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4A H4AA O1 0.88 2.25 2.977(3) 139.8 4_545 yes
N4A H4AB O8 0.88 2.20 2.965(4) 145.0 6_565 yes
O1W H1WA O3 0.87 2.04 2.861(3) 156.9 . yes
O1W H1WB O8 0.87 2.02 2.868(3) 164.9 6_565 yes
O2W H2W O1W 1.018(19) 1.78(2) 2.791(5) 170(4) . yes
N4B^a H4BB^a O2W 0.88 2.10 2.881(5) 146.9 3_445 yes
N8B^b H8BB^b O1W 0.88 2.01 2.865(8) 164.2 6_566 yes
N4A H4AA O7 0.88 2.54 3.179(3) 130.1 4_545 yes
N4B^a H4BA^a O3 0.88 2.42 3.196(5) 147.3 7_556 yes
N8B^b H8BA^b N4A 0.88 2.24 3.019(7) 147.4 7_556 yes
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A N1A C7A C6A 2.1(4) . . . . ?
Zn1 N1A C7A C6A -162.6(2) . . . . ?
Zn1 O7 C6 O8 -6.4(3) 7_566 . . . ?
Zn1 O7 C6 C5 179.20(16) 7_566 . . . ?
C7A N1A C2A C3A -0.6(4) . . . . ?
Zn1 N1A C2A C3A 163.9(2) . . . . ?
Zn1 O1 C2 O3 4.2(3) . . . . ?
Zn1 O1 C2 C4 -174.5(2) . . . . ?
N1A C2A C3A N4A -178.8(3) . . . . ?
N1A C2A C3A C5A -2.1(4) . . . . ?
O3 C2 C4 C5 -173.0(3) . . . . ?
O1 C2 C4 C5 5.8(5) . . . . ?
N1A C7A C6A C5A -0.6(4) . . . . ?
C2B N1B C7B C6B -0.9(4) . . . . ?
Zn1 N1B C7B C6B 177.1(2) . . . . ?
C2 C4 C5 C6 0.4(6) . . . . ?
O8 C6 C5 C4 92.0(4) . . . . ?
O7 C6 C5 C4 -93.3(4) . . . . ?
C7B N1B C2B C3B 0.5(4) . . . . ?
Zn1 N1B C2B C3B -177.5(2) . . . . ?
C3B C5B C6B N8B -166.6(5) . . . . ?
C3B C5B C6B C7B 2.1(5) . . . . ?
N1B C7B C6B N8B 168.5(5) . . . . ?
N1B C7B C6B C5B -0.4(5) . . . . ?
C6B C5B C3B N4B 177.2(3) . . . . ?
C6B C5B C3B C2B -2.4(5) . . . . ?
N1B C2B C3B N4B -178.4(3) . . . . ?
N1B C2B C3B C5B 1.2(4) . . . . ?
C7A C6A C5A C3A -2.2(4) . . . . ?
N4A C3A C5A C6A -179.9(3) . . . . ?
C2A C3A C5A C6A 3.5(4) . . . . ?
