Charge-assisted hydrogen bond and nitrile⋯nitrile interaction directed supramolecular associations in Cu(ii) and Mn(ii) coordination complexes: anticancer, hematotoxicity and theoretical studies
Sharma, Pranay; Gogoi, Anshuman; Verma, Akalesh K.; Frontera, Antonio; Bhattacharyya, Manjit K.; New Journal of Chemistry 44 (2020) 5473–5488; doi:10.1039/D0NJ00075B

data_7059374
_publ_section_title
;
 Charge-assisted hydrogen bond and nitrile&#x22EF;nitrile interaction
 directed supramolecular associations in Cu(ii) and Mn(ii) coordination
 complexes: anticancer, hematotoxicity and theoretical studies
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5473
_journal_page_last               5488
_journal_paper_doi               10.1039/D0NJ00075B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C12 H16 Mn N4 O8 S'
_chemical_formula_weight         431.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-17 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.503(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   12.5573(11)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      2.06
_cell_volume                     1802.8(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14730
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.702
_exptl_absorpt_coefficient_mu    0.896
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0879P)^2^+3.1054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2975
_reflns_number_total             3135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00075b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7059373--7059374.cif.

 Adding full bibliography for 7059373--7059374.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059374
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              38109