N,N-Dialkylbenzimidazol-2-ylidene platinum complexes - effects of alkyl residues and ancillary cis-ligands on anticancer activity.
Rehm, Tobias; Rothemund, Matthias; Bär, Alexander; Dietel, Thomas; Kempe, Rhett; Kostrhunova, Hana; Brabec, Viktor; Kasparkova, Jana; Schobert, Rainer; Dalton transactions (Cambridge, England : 2003) 47 (2018) 17367–17381; doi:10.1039/c8dt03360a

data_7048149
_publ_section_title
;
 N,N-Dialkylbenzimidazol-2-ylidene platinum complexes - effects of alkyl
 residues and ancillary cis-ligands on anticancer activity.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17367
_journal_page_last               17381
_journal_paper_doi               10.1039/c8dt03360a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C33 H37 Cl2 N2 P1 Pt1'
_chemical_formula_sum            'C33 H37 Cl2 N2 P Pt'
_chemical_formula_weight         758.63
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-23 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                88.02(3)
_cell_angle_beta                 87.59(3)
_cell_angle_gamma                71.06(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1067(18)
_cell_length_b                   12.792(3)
_cell_length_c                   13.803(3)
_cell_measurement_reflns_used    31963
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      1.475
_cell_volume                     1519.2(6)
_computing_cell_refinement       STOE-XAREA
_computing_data_collection       STOE-XAREA
_computing_data_reduction        STOE-XAREA
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21191
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.477
_exptl_absorpt_coefficient_mu    4.872
_exptl_absorpt_correction_T_max  0.7192
_exptl_absorpt_correction_T_min  0.5526
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.448
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0165
_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^)+(0.0275P)^2^+0.1532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5605
_reflns_number_total             5907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03360a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
Adding full bibliography for 7048149--7048151.cif.

2025-03-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C66 H74 Cl4 N4 P2 Pt2'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1517.27
_cod_database_code               7048149
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              42869