Synthesis, structures and cytotoxic effects in vitro of cis- and trans-[PtIVCl4(NHC)2] complexes and their PtII precursors
Rehm, Tobias; Rothemund, Matthias; Dietel, Thomas; Kempe, Rhett; Schobert, Rainer; Dalton Transactions  (2019) –; doi:10.1039/C9DT02438G

data_7701381
_publ_section_title
;
 Synthesis, structures and cytotoxic effects in vitro of cis- and
 trans-[PtIVCl4(NHC)2] complexes and their PtII precursors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT02438G
_journal_year                    2019
_chemical_formula_moiety         'C30 H44 Cl2 N4 Pt, C H Cl3'
_chemical_formula_sum            'C31 H45 Cl5 N4 Pt'
_chemical_formula_weight         846.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-29 deposited with the CCDC.    2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                104.49(3)
_cell_angle_beta                 95.13(3)
_cell_angle_gamma                104.88(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6162(17)
_cell_length_b                   12.200(2)
_cell_length_c                   17.892(4)
_cell_measurement_reflns_used    1222
_cell_measurement_temperature    133
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      5.695
_cell_volume                     1736.0(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      133
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.9328
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20838
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    4.452
_exptl_absorpt_correction_T_max  0.7332
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6184
_exptl_crystal_description       block
_exptl_crystal_F_000             842.5082
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.6201
_refine_diff_density_min         -0.5379
_refine_diff_density_rms         0.1096
_refine_ls_d_res_high            0.7447
_refine_ls_d_res_low             11.3069
_refine_ls_goodness_of_fit_ref   1.0402
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     374
_refine_ls_number_reflns         8234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0402
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+0.8853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0382
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7605
_reflns_number_total             8234
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt02438g2.cif
_cod_data_source_block           sv475_1_t_p1
_cod_original_cell_volume        1736.1(7)
_cod_database_code               7701381
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C013(H013)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00a,H00b), C00K(H00c,H00d), C00L(H00e,H00g), C00N(H00h,H00j), C00O(H00k,
 H00l), C00S(H00n,H00o), C00T(H00s,H00t), C00U(H00u,H00v), C00W(H00z,H),
 C00Y(H0aa,Ha), C00Z(H1aa,Hb), C010(H01a,H01b)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00X(H00), C012(H012)
2.d Idealised Me refined as rotating group:
 C00V(H00w,H00x,H00y), C011(H01c,H01d,H01e), C014(H01f,H01g,H01h), C015(H01i,
 H01j,H01k)
;
_olex2_submission_special_instructions 'No special instructions were received'