Oxalato bridged coordination polymer of manganese(iii) involving unconventional O⋯π-hole(nitrile) and antiparallel nitrile⋯nitrile contacts: antiproliferative evaluation and theoretical studies
Dutta, Debajit; Sharma, Pranay; Frontera, Antonio; Gogoi, Anshuman; Verma, Akalesh K.; Dutta, Diksha; Sarma, Bipul; Bhattacharyya, Manjit K.; New Journal of Chemistry 44 (2020) 20021–20038; doi:10.1039/D0NJ03712E

data_7060256
_publ_section_title
;
 Oxalato bridged coordination polymer of manganese(iii) involving
 unconventional O&#x22EF;\p-hole(nitrile) and antiparallel
 nitrile&#x22EF;nitrile contacts: antiproliferative evaluation and
 theoretical studies
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20021
_journal_page_last               20038
_journal_paper_doi               10.1039/D0NJ03712E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C7 H6 Cl2 Mn N2 O3'
_chemical_formula_weight         291.98
_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-2014/7
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                74.397(4)
_cell_angle_beta                 77.060(3)
_cell_angle_gamma                79.148(4)
_cell_formula_units_Z            2
_cell_length_a                   5.9147(4)
_cell_length_b                   9.6733(7)
_cell_length_c                   9.9806(7)
_cell_measurement_reflns_used    5092
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.68
_cell_volume                     531.02(7)
_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      99(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7340
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.110
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       block
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2088
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0753
_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^)+(0.1038P)^2^+13.2213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2723
_refine_ls_wR_factor_ref         0.2732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1964
_reflns_number_total             2088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03712e2.cif
_cod_data_source_block           twin
_cod_database_code               7060256
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.769
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              18840