Heteroligated PtII Weak-Link Approach complexes using hemilabile N-heterocyclic carbene‒thioether and phosphino‒thioether ligands
Rosen, Mari S.; Stern, Charlotte L.; Mirkin, Chad A.; Chemical Science 4 (2013) 4193–; doi:10.1039/c3sc51557e

data_1514729
_publ_section_title
;
 Heteroligated PtII Weak-Link Approach complexes using hemilabile
 N-heterocyclic carbene--thioether and phosphino--thioether ligands
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              4193
_journal_paper_doi               10.1039/c3sc51557e
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C15 H14 Cl2 N2 Pt S, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C15.5 H15 Cl3 N2 Pt S'
_chemical_formula_weight         562.79
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-23
_audit_creation_method
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                111.0290(10)
_cell_angle_beta                 90.5750(10)
_cell_angle_gamma                108.6830(10)
_cell_formula_units_Z            4
_cell_length_a                   9.6661(3)
_cell_length_b                   13.0872(4)
_cell_length_c                   15.6977(5)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.56
_cell_measurement_theta_min      4.88
_cell_volume                     1738.24(10)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12847
_diffrn_reflns_theta_full        64.83
_diffrn_reflns_theta_max         64.83
_diffrn_reflns_theta_min         4.88
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.444
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4320
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0902 before and 0.0370 after correction.
The Ratio of minimum to maximum transmission is 0.5740.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.059
_refine_diff_density_max         3.220
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+14.6715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                5607
_reflns_number_total             5716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51557e.txt
_cod_data_source_block           Monoligated_Complex_2
_cod_depositor_comments
;

2019-02-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C31 H30 Cl6 N4 Pt2 S2'
_cod_original_formula_weight         1125.59
_cod_original_formula_moiety         '2(C15 H14 Cl2 N2 Pt S), C H2 Cl2'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1738.24(9)
_cod_database_code               1514729