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
Sharma, Pranay; Baishya, Trishnajyoti; Gomila, Rosa M.; Frontera, Antonio; Barcelo-Oliver, Miquel; Verma, Akalesh K.; Das, Jumi; Bhattacharyya, Manjit K.; New Journal of Chemistry 46 (2022) 5296–5311; doi:10.1039/D1NJ04786H

data_7061291
_publ_section_title
;
 Structural topologies involving energetically significant antiparallel
 \p-stacking and unconventional N(nitrile)&#x22EF;\p(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       '\f and \w 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 \l/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/[\s^2^(Fo^2^)+(0.0334P)^2^+0.4563P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.244
_shelx_estimated_absorpt_t_max   0.493
_shelx_res_checksum              49551