Synthesis and characterization of Pt(II) based potent anticancer agents with minimum normal cell toxicity: their bio-activity and DNA binding property
Mahata, Sujay; Mukherjee, Subhajit; Tarai, Swarup Kumar; Pan, Angana; Mitra, Ishani; Pal, Soumojit; Maitra, Sudipta; Moi, Sankar Ch.; New Journal of Chemistry 43 (2019) 18767–18779; doi:10.1039/C9NJ03108A

data_7058960
_publ_section_title
;
 Synthesis and characterization of Pt(II) based potent anticancer agents
 with minimum normal cell toxicity: their bio-activity and DNA binding
 property
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18767
_journal_page_last               18779
_journal_paper_doi               10.1039/C9NJ03108A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C6 H16 Cl2 N2 Pt'
_chemical_formula_sum            'C6 H16 Cl2 N2 Pt'
_chemical_formula_weight         382.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1ndlyl
_audit_creation_date             2016-09-12
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_audit_update_record
;
2017-02-07 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.9970(2)
_cell_length_b                   16.9851(7)
_cell_length_c                   16.0460(7)
_cell_measurement_reflns_used    1948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.7880
_cell_measurement_theta_min      5.2070
_cell_volume                     2179.53(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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     80.00 107.00   1.00    1.00    --   25.57 178.00-150.00   27
  2  \w    -13.00  79.00   1.00    1.00    --   25.57  77.00 -90.00   92
  3  \w     32.00  98.00   1.00   15.32    --   66.78  61.00 -60.00   66
  4  \w    101.00 131.00   1.00   15.32    --   66.78 111.00 -90.00   30
  5  \w     60.00 150.00   1.00   15.32    --   66.78 178.00 -30.00   90
  6  \w    109.00 178.00   1.00   23.00    --  108.00 104.00 120.00   69
  7  \w    116.00 177.00   1.00   23.00    --  108.00  43.00   0.00   61
  8  \w     63.00  88.00   1.00   23.00    --  108.00  43.00   0.00   25
  9  \w    101.00 175.00   1.00   23.00    --  108.00 104.00-180.00   74
 10  \w     41.00 106.00   1.00   23.00    --  108.00-104.00 -90.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1383984000
_diffrn_orient_matrix_UB_12      0.0625482000
_diffrn_orient_matrix_UB_13      0.0073775000
_diffrn_orient_matrix_UB_21      0.1266812000
_diffrn_orient_matrix_UB_22      -0.0582224000
_diffrn_orient_matrix_UB_23      -0.0378693000
_diffrn_orient_matrix_UB_31      -0.0428596000
_diffrn_orient_matrix_UB_32      0.0301628000
_diffrn_orient_matrix_UB_33      -0.0881126000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3301
_diffrn_reflns_theta_full        66.92
_diffrn_reflns_theta_max         66.92
_diffrn_reflns_theta_min         5.21
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    28.181
_exptl_absorpt_correction_T_max  0.241
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orthorhombic
_exptl_crystal_F_000             1424
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.506
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+10.1793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                1688
_reflns_number_total             1801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj03108a2.cif
_cod_data_source_block           ptdmeeda_cu_rt
_cod_original_cell_volume        2179.51(14)
_cod_database_code               7058960
_chemical_oxdiff_formula         'C40 H128 Cl16 N24 Pt8'
_reflns_odcompleteness_completeness 98.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_olex2_date_sample_data_collection 2016-08-31
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.959
_oxdiff_exptl_absorpt_empirical_full_min 0.594