Conformational analysis and potential anticancer activity of [Pt(phen)(L1-κS)2] studied by single crystal X-ray diffraction and variable temperature 1H and 195Pt NMR spectroscopy
Kangara, Edmore F.; Peega, Tebogo; Harmse, Leonie; van Wyk, Juanita L.; Levendis, Demetrius C.; Kotzé, Izak A.; New Journal of Chemistry 43 (2019) 3665–; doi:10.1039/C8NJ06010J

data_7058107
_publ_section_title
;
 Conformational analysis and potential anticancer activity of
 [Pt(phen)(L1-\kS)2] studied by single crystal X-ray diffraction and
 variable temperature 1H and 195Pt NMR spectroscopy
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3665
_journal_paper_doi               10.1039/C8NJ06010J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         '2(C44 H42 N6 O2 Pt S2), 3(C H4 O), H2 O'
_chemical_formula_sum            'C91 H98 N12 O8 Pt2 S4'
_chemical_formula_weight         2006.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-11-21 deposited with the CCDC.
2019-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.1080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1002(4)
_cell_length_b                   21.8812(8)
_cell_length_c                   16.8746(6)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.07
_cell_volume                     4221.7(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            115001
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.071
_exptl_absorpt_coefficient_mu    3.474
_exptl_absorpt_correction_T_max  0.6619
_exptl_absorpt_correction_T_min  0.3314
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 8366 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0149(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         18416
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+2.8545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0449
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                17961
_reflns_number_total             18416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj06010j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7058106--7058107.cif.'
_cod_database_code               7058107
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.337
_shelx_estimated_absorpt_t_max   0.642
_shelx_res_checksum              98141