Design, synthesis, and structural evaluation of metal complexes of azepane-1-carbodithioate for targeting human breast cancer: investigating cytotoxic activity against the MDA-MB-231 cell line
Jaiswal, Shubham; Rai, Nilesh; Chandra, Suryansh; Verma, Ashish; Gautam, Vibhav; Adhikari, Manu; Singh, Sanjay; Bharty, M. K.; New Journal of Chemistry 48 (2024) 13589–13601; doi:10.1039/D4NJ01878H

data_7063312
_publ_section_title
;
 Design, synthesis, and structural evaluation of metal complexes of
 azepane-1-carbodithioate for targeting human breast cancer: investigating
 cytotoxic activity against the MDA-MB-231 cell line
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13589
_journal_page_last               13601
_journal_paper_doi               10.1039/D4NJ01878H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C13 H17 Hg N S2'
_chemical_formula_sum            'C13 H17 Hg N S2'
_chemical_formula_weight         452.019
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2024-05-21
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.05.14 svn.rc2abdb5a for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.787(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9602(3)
_cell_length_b                   12.6535(4)
_cell_length_c                   9.3035(2)
_cell_measurement_reflns_used    5492
_cell_measurement_temperature    290.0
_cell_measurement_theta_max      25.0350
_cell_measurement_theta_min      3.1510
_cell_volume                     1406.31(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290.00
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -69.00 118.20   0.30   10.00    --   29.89  54.00-180.00  624
  2  \w    -69.00 118.20   0.30   10.00    --   29.89  54.00  30.00  624
  3  \w    -69.00  17.10   0.30   10.00    --   29.89  54.00 -60.00  287
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10072
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9988
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    11.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850.318
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.4504
_refine_diff_density_min         -1.8598
_refine_diff_density_rms         0.1533
_refine_ls_d_res_high            0.8392
_refine_ls_d_res_low             7.4898
_refine_ls_extinction_coef       0.0048(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0345
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.8993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                2329
_reflns_number_total             2487
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj01878h2.cif
_cod_data_source_block           j6
_cod_depositor_comments
'Adding full bibliography for 7063310--7063313.cif.'
_cod_database_code               7063312
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Hg1A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C6(H6a,H6b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C12(H12), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.030
_oxdiff_exptl_absorpt_empirical_full_min 0.648