Facile activation of the C–I bond of primary alkyl halides by Pt(II) complexes having a benzothiazole ligand
Nabavizadeh, S. Masoud; Raoof, Fatemeh; Pakpour, Fatemeh; Shafiei Sarvestani, Laleh; Niknam, Fatemeh; Niroomand Hosseini, Fatemeh; Hoseini, S. Jafar; Inorganica Chimica Acta 506 (2020) 119535–; doi:10.1016/j.ica.2020.119535

data_1565035
_publ_section_title
;
 Facile activation of the C--I bond of primary alkyl halides by Pt(II)
 complexes having a benzothiazole ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119535
_journal_paper_doi               10.1016/j.ica.2020.119535
_journal_volume                  506
_journal_year                    2020
_chemical_formula_sum            'C15 H17 I N2 Pt S'
_chemical_formula_weight         579.21
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 98.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.137(2)
_cell_length_b                   13.491(3)
_cell_length_c                   12.245(2)
_cell_measurement_reflns_used    1093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     1656.3(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_number            6548
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.975
_diffrn_reflns_theta_min         2.531
_exptl_absorpt_coefficient_mu    10.453
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.743
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.743
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1995
_reflns_number_total             3502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-506-119535.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565035
_shelx_estimated_absorpt_t_min   0.044
_shelx_estimated_absorpt_t_max   0.421
_shelxl_version_number           2014-1
_shelx_res_checksum              94651
_shelx_hkl_checksum              28641