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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/7/06/12/7061291.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_7061291
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            'C16 H14 Mn N4 O6'
_chemical_formula_weight         413.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                91.8260(10)
_cell_angle_beta                 94.3030(10)
_cell_angle_gamma                104.4420(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1469(2)
_cell_length_b                   9.2011(3)
_cell_length_c                   12.4602(4)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.168
_cell_measurement_theta_min      3.562
_cell_volume                     900.72(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42135
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.174
_diffrn_reflns_theta_min         3.562
_exptl_absorpt_coefficient_mu    6.342
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1141 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.6008.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       Block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_transmission_factor_max   0.798
_exptl_transmission_factor_min   0.721
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+0.4563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3140
_reflns_number_total             3282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04786h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7061290--7061291.cif.'
_cod_database_code               7061291
_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   0.244
_shelx_estimated_absorpt_t_max   0.493
loop_
_space_group_symop_operation_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_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
Mn2 Mn 0.000000 0.500000 0.000000 0.00970(9) Uani 1 2 d S . P . .
Mn1 Mn 0.000000 1.000000 0.500000 0.01013(9) Uani 1 2 d S . P . .
O21A O 0.00211(13) 0.27096(10) 0.01165(8) 0.0153(2) Uani 1 1 d . . . . .
O11A O -0.00308(13) 0.77024(10) 0.49737(8) 0.0156(2) Uani 1 1 d . . . . .
O2W O -0.08369(12) 0.48132(11) 0.16291(7) 0.0147(2) Uani 1 1 d . . . . .
H2WA H -0.026920 0.559472 0.203525 0.022 Uiso 1 1 d R U . . .
H2WB H -0.055692 0.405302 0.192765 0.022 Uiso 1 1 d R U . . .
O1W O -0.06683(12) 0.98644(11) 0.66777(7) 0.0153(2) Uani 1 1 d . . . . .
H1WA H -0.026245 1.074037 0.702247 0.023 Uiso 1 1 d R U . . .
H1WB H -0.014615 0.926697 0.701797 0.023 Uiso 1 1 d R U . . .
O13A O -0.02438(12) 0.70147(10) 0.32193(7) 0.0143(2) Uani 1 1 d . . . . .
O23A O -0.01977(12) 0.20570(10) 0.18296(7) 0.0164(2) Uani 1 1 d . . . . .
N21 N 0.27955(15) 0.57214(13) 0.07096(9) 0.0153(2) Uani 1 1 d . . . . .
N11 N 0.27862(15) 1.05841(13) 0.56570(9) 0.0155(2) Uani 1 1 d . . . . .
C12A C -0.01422(15) 0.67438(14) 0.42082(10) 0.0119(3) Uani 1 1 d . . . . .
C13 C 0.49810(18) 1.02276(16) 0.69240(11) 0.0165(3) Uani 1 1 d . . . . .
C23 C 0.50306(18) 0.54616(16) 0.19871(11) 0.0165(3) Uani 1 1 d . . . . .
C22A C -0.00534(16) 0.17805(14) 0.08434(10) 0.0130(3) Uani 1 1 d . . . . .
N18 N 0.59749(18) 0.86543(18) 0.84022(12) 0.0349(4) Uani 1 1 d . . . . .
C12 C 0.33385(18) 0.97928(16) 0.64235(11) 0.0167(3) Uani 1 1 d . . . . .
H12 H 0.258297 0.890387 0.663294 0.020 Uiso 1 1 calc R U . . .
C24 C 0.61811(18) 0.66521(17) 0.15745(12) 0.0180(3) Uani 1 1 d . . . . .
H24 H 0.732716 0.697217 0.187562 0.022 Uiso 1 1 calc R U . . .
C14A C -0.01166(17) 0.51863(15) 0.44945(11) 0.0130(3) Uani 1 1 d . . . . .
H14A H -0.027329 0.443136 0.393133 0.016 Uiso 1 1 calc R U . . .
C14 C 0.61050(18) 1.15268(17) 0.66184(12) 0.0189(3) Uani 1 1 d . . . . .
H14 H 0.722762 1.185568 0.695760 0.023 Uiso 1 1 calc R U . . .
C22 C 0.33580(18) 0.50273(16) 0.15340(11) 0.0158(3) Uani 1 1 d . . . . .
H22 H 0.258764 0.420899 0.181978 0.019 Uiso 1 1 calc R U . . .
C24A C 0.00167(17) 0.02265(15) 0.05125(11) 0.0133(3) Uani 1 1 d . . . . .
H24A H 0.008765 -0.046343 0.105471 0.016 Uiso 1 1 calc R U . . .
C15 C 0.55402(19) 1.23212(17) 0.58092(12) 0.0205(3) Uani 1 1 d . . . . .
H15 H 0.627744 1.319849 0.556900 0.025 Uiso 1 1 calc R U . . .
C25 C 0.56037(19) 0.73529(17) 0.07135(12) 0.0202(3) Uani 1 1 d . . . . .
H25 H 0.635290 0.816101 0.040302 0.024 Uiso 1 1 calc R U . . .
N28 N 0.59220(18) 0.40792(18) 0.36186(12) 0.0365(4) Uani 1 1 d . . . . .
C16 C 0.38852(19) 1.18193(16) 0.53545(12) 0.0181(3) Uani 1 1 d . . . . .
H16 H 0.350589 1.237511 0.480068 0.022 Uiso 1 1 calc R U . . .
C26 C 0.39163(19) 0.68606(17) 0.03090(12) 0.0184(3) Uani 1 1 d . . . . .
H26 H 0.353211 0.735352 -0.028152 0.022 Uiso 1 1 calc R U . . .
C17 C 0.55214(19) 0.93462(18) 0.77480(13) 0.0228(3) Uani 1 1 d . . . . .
C27 C 0.55383(19) 0.46873(18) 0.28895(13) 0.0231(3) 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 0.0181 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'
Mn Mn -0.5299 2.8052 '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'
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
O21A Mn2 O21A 180.0 2_565 . ?
O21A Mn2 O2W 84.69(4) 2_565 2_565 ?
O21A Mn2 O2W 95.31(4) . 2_565 ?
O21A Mn2 O2W 95.31(4) 2_565 . ?
O21A Mn2 O2W 84.69(4) . . ?
O2W Mn2 O2W 180.0 2_565 . ?
O21A Mn2 N21 89.92(4) 2_565 . ?
O21A Mn2 N21 90.08(4) . . ?
O2W Mn2 N21 89.98(4) 2_565 . ?
O2W Mn2 N21 90.01(4) . . ?
O21A Mn2 N21 90.08(4) 2_565 2_565 ?
O21A Mn2 N21 89.92(4) . 2_565 ?
O2W Mn2 N21 90.02(4) 2_565 2_565 ?
O2W Mn2 N21 89.98(4) . 2_565 ?
N21 Mn2 N21 180.0 . 2_565 ?
O11A Mn1 O11A 180.0 2_576 . ?
O11A Mn1 O1W 90.80(4) 2_576 . ?
O11A Mn1 O1W 89.20(4) . . ?
O11A Mn1 O1W 89.20(4) 2_576 2_576 ?
O11A Mn1 O1W 90.80(4) . 2_576 ?
O1W Mn1 O1W 180.0 . 2_576 ?
O11A Mn1 N11 90.51(4) 2_576 . ?
O11A Mn1 N11 89.49(4) . . ?
O1W Mn1 N11 87.75(4) . . ?
O1W Mn1 N11 92.25(4) 2_576 . ?
O11A Mn1 N11 89.49(4) 2_576 2_576 ?
O11A Mn1 N11 90.51(4) . 2_576 ?
O1W Mn1 N11 92.25(4) . 2_576 ?
O1W Mn1 N11 87.75(4) 2_576 2_576 ?
N11 Mn1 N11 180.0 . 2_576 ?
C22A O21A Mn2 137.44(9) . . ?
C12A O11A Mn1 132.00(9) . . ?
Mn2 O2W H2WA 109.6 . . ?
Mn2 O2W H2WB 109.6 . . ?
H2WA O2W H2WB 104.3 . . ?
Mn1 O1W H1WA 109.8 . . ?
Mn1 O1W H1WB 109.8 . . ?
H1WA O1W H1WB 104.2 . . ?
C22 N21 C26 117.70(12) . . ?
C22 N21 Mn2 121.36(9) . . ?
C26 N21 Mn2 120.94(9) . . ?
C12 N11 C16 118.03(12) . . ?
C12 N11 Mn1 121.13(9) . . ?
C16 N11 Mn1 120.56(9) . . ?
O11A C12A O13A 124.73(12) . . ?
O11A C12A C14A 117.34(11) . . ?
O13A C12A C14A 117.92(11) . . ?
C12 C13 C14 119.41(13) . . ?
C12 C13 C17 120.38(13) . . ?
C14 C13 C17 120.21(13) . . ?
C22 C23 C24 119.67(13) . . ?
C22 C23 C27 119.34(13) . . ?
C24 C23 C27 120.97(13) . . ?
O21A C22A O23A 125.25(12) . . ?
O21A C22A C24A 117.26(11) . . ?
O23A C22A C24A 117.49(11) . . ?
N11 C12 C13 122.18(13) . . ?
N11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C25 C24 C23 117.91(13) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C14A C14A C12A 122.62(16) 2_566 . ?
C14A C14A H14A 118.7 2_566 . ?
C12A C14A H14A 118.7 . . ?
C15 C14 C13 118.17(14) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
N21 C22 C23 122.31(13) . . ?
N21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24A C24A C22A 122.32(15) 2 . ?
C24A C24A H24A 118.8 2 . ?
C22A C24A H24A 118.8 . . ?
C14 C15 C16 118.94(14) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C24 C25 C26 119.07(14) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N11 C16 C15 123.25(13) . . ?
N11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
N21 C26 C25 123.33(13) . . ?
N21 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N18 C17 C13 179.04(17) . . ?
N28 C27 C23 178.77(18) . . ?
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
Mn2 O21A 2.1213(9) 2_565 ?
Mn2 O21A 2.1213(9) . ?
Mn2 O2W 2.1877(9) 2_565 ?
Mn2 O2W 2.1877(9) . ?
Mn2 N21 2.3055(12) . ?
Mn2 N21 2.3055(12) 2_565 ?
Mn1 O11A 2.1071(9) 2_576 ?
Mn1 O11A 2.1071(9) . ?
Mn1 O1W 2.1989(9) . ?
Mn1 O1W 2.1990(9) 2_576 ?
Mn1 N11 2.2795(12) . ?
Mn1 N11 2.2795(12) 2_576 ?
O21A C22A 1.2595(16) . ?
O11A C12A 1.2608(16) . ?
O2W H2WA 0.8735 . ?
O2W H2WB 0.8736 . ?
O1W H1WA 0.8759 . ?
O1W H1WB 0.8759 . ?
O13A C12A 1.2656(15) . ?
O23A C22A 1.2670(16) . ?
N21 C22 1.3379(18) . ?
N21 C26 1.3439(19) . ?
N11 C12 1.3372(18) . ?
N11 C16 1.3438(19) . ?
C12A C14A 1.4926(18) . ?
C13 C12 1.390(2) . ?
C13 C14 1.396(2) . ?
C13 C17 1.438(2) . ?
C23 C22 1.391(2) . ?
C23 C24 1.392(2) . ?
C23 C27 1.439(2) . ?
C22A C24A 1.4914(18) . ?
N18 C17 1.145(2) . ?
C12 H12 0.9500 . ?
C24 C25 1.381(2) . ?
C24 H24 0.9500 . ?
C14A C14A 1.328(3) 2_566 ?
C14A H14A 0.9500 . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C22 H22 0.9500 . ?
C24A C24A 1.327(3) 2 ?
C24A H24A 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H15 0.9500 . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
N28 C27 1.146(2) . ?
C16 H16 0.9500 . ?
C26 H26 0.9500 . ?
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
Mn1 O11A C12A O13A 1.1(2) . . . . ?
Mn1 O11A C12A C14A 179.77(8) . . . . ?
Mn2 O21A C22A O23A 0.8(2) . . . . ?
Mn2 O21A C22A C24A -179.81(9) . . . . ?
C16 N11 C12 C13 1.5(2) . . . . ?
Mn1 N11 C12 C13 -172.47(10) . . . . ?
C14 C13 C12 N11 -0.4(2) . . . . ?
C17 C13 C12 N11 179.78(14) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
C27 C23 C24 C25 -179.44(14) . . . . ?
O11A C12A C14A C14A -4.0(2) . . . 2_566 ?
O13A C12A C14A C14A 174.76(16) . . . 2_566 ?
C12 C13 C14 C15 -1.1(2) . . . . ?
C17 C13 C14 C15 178.77(14) . . . . ?
C26 N21 C22 C23 1.0(2) . . . . ?
Mn2 N21 C22 C23 -178.80(10) . . . . ?
C24 C23 C22 N21 -0.4(2) . . . . ?
C27 C23 C22 N21 178.52(13) . . . . ?
O21A C22A C24A C24A -6.8(2) . . . 2 ?
O23A C22A C24A C24A 172.63(16) . . . 2 ?
C13 C14 C15 C16 1.4(2) . . . . ?
C23 C24 C25 C26 0.8(2) . . . . ?
C12 N11 C16 C15 -1.2(2) . . . . ?
Mn1 N11 C16 C15 172.82(11) . . . . ?
C14 C15 C16 N11 -0.3(2) . . . . ?
C22 N21 C26 C25 -0.7(2) . . . . ?
Mn2 N21 C26 C25 179.13(12) . . . . ?
C24 C25 C26 N21 -0.2(2) . . . . ?
