Synthesis, structural characterization, biological evaluation and molecular docking studies of new platinum(ii) complexes containing isocyanides
Fereidoonnezhad, Masood; Shahsavari, Hamid R.; Abedanzadeh, Sedigheh; Nezafati, Ali; Khazali, Ali; Mastrorilli, Piero; Babaghasabha, Mojgan; Webb, James; Faghih, Zeinab; Faghih, Zahra; Bahemmat, Samira; Beyzavi, M. Hassan; New Journal of Chemistry 42 (2018) 8681–; doi:10.1039/C7NJ04819J

data_1549210
_publ_section_title
;
 Synthesis, structural characterization, biological evaluation and
 molecular docking studies of new platinum(ii) complexes containing
 isocyanides
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8681
_journal_paper_doi               10.1039/C7NJ04819J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C30 H28 N2 Pt'
_chemical_formula_sum            'C30 H28 N2 Pt'
_chemical_formula_weight         611.4
_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_date             2017-09-16T12:54:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-09-16 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                94.44(3)
_cell_angle_beta                 111.73(3)
_cell_angle_gamma                106.35(3)
_cell_formula_units_Z            2
_cell_length_a                   9.994(2)
_cell_length_b                   10.991(2)
_cell_length_c                   13.402(3)
_cell_measurement_reflns_used    12775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      1.67
_cell_volume                     1284.7(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9678
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.671
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    5.48
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.2
_refine_diff_density_min         -2.83
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                3627
_reflns_number_total             4390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04819j2.cif
_cod_data_source_block           sad1
_cod_depositor_comments          'Adding full bibliography for 1549210.cif.'
_cod_database_code               1549210
_shelx_estimated_absorpt_t_min   0.17
_shelx_estimated_absorpt_t_max   0.218