Two new monofunctional platinum(II) dithiocarbamate complexes: <i>phenanthriplatin</i>-type axial protection, equatorial-axial conformational isomerism, and anticancer and DNA binding studies.
Imran, Muhammad; Rehman, Zia Ur; Hogarth, Graeme; Tocher, Derek A.; Chaudhry, Gul-E-Saba; Butler, Ian S.; Bélanger-Gariepy, Francine; Kondratyuk, Tamara; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15385–15396; doi:10.1039/d0dt03018j

data_7705639
_publ_section_title
;
 Two new monofunctional platinum(II) dithiocarbamate complexes:
 <i>phenanthriplatin</i>-type axial protection, equatorial-axial
 conformational isomerism, and anticancer and DNA binding studies.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15385
_journal_page_last               15396
_journal_paper_doi               10.1039/d0dt03018j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C27 H23 Cl4 N4 P Pt S2'
_chemical_formula_sum            'C27 H23 Cl4 N4 P Pt S2'
_chemical_formula_weight         835.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.7957(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.74447(17)
_cell_length_b                   18.5199(2)
_cell_length_c                   14.4446(2)
_cell_measurement_reflns_used    25177
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      28.3320
_cell_measurement_theta_min      3.5350
_cell_volume                     2956.13(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -14.00   84.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258   77.0000    0.0000 98

  2 omega  -15.00   82.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258   38.0000  150.0000 97

  3 omega   -5.00   60.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258 -117.0000   16.3143 65

  4 omega   18.00   85.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258 -155.0000  -12.6872 67

  5 omega  -20.00   78.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258   57.0000 -120.0000 98

  6 omega  -20.00   49.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258  -99.0000 -150.0000 69

  7 omega  -60.00   36.00   1.0000    3.1750
omega____ theta____ kappa____ phi______ frames
    -        8.3258  -57.0000   90.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0598752000
_diffrn_orient_matrix_UB_12      0.0030441000
_diffrn_orient_matrix_UB_13      0.0008063000
_diffrn_orient_matrix_UB_21      0.0199825000
_diffrn_orient_matrix_UB_22      -0.0121728000
_diffrn_orient_matrix_UB_23      0.0494835000
_diffrn_orient_matrix_UB_31      0.0117494000
_diffrn_orient_matrix_UB_32      0.0361741000
_diffrn_orient_matrix_UB_33      0.0165718000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44915
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.870
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+1.3188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5448
_reflns_number_total             5781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03018j2.cif
_cod_data_source_block           xstr0592
_cod_depositor_comments
'Adding full bibliography for 7705638--7705639.cif.'
_cod_original_cell_volume        2956.14(8)
_cod_database_code               7705639
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'Pt1 Cl4 S2 P1 N4 C27 H23'
_chemical_oxdiff_usercomment     'MI2 from GH'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27)
;
_shelx_res_checksum              61838
_olex2_date_sample_data_collection 2016-02-29
_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id 'xstr0592 MI2'
_olex2_submission_special_instructions 'No special instructions were received'