Rare, Hypodentate L-κS Coordination Mode of N,N-dialkyl-N’-aroylthioureas leads to Unprecedented Mixed-ligand [Pt(phen)(L-κS)2] Complexes..
Koch, Klaus R.; Kotze, Izak; smith, vincent; Kangara, Edmore F.; New Journal of Chemistry 41 (2017) 14995–15002; doi:10.1039/C7NJ03178E

data_7056729
_publ_section_title
;
 Rare, Hypodentate L-\kS Coordination Mode of
 N,N-dialkyl-N&#x2019;-aroylthioureas leads to Unprecedented Mixed-ligand
 [Pt(phen)(L-\kS)2] Complexes..
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14995
_journal_page_last               15002
_journal_paper_doi               10.1039/C7NJ03178E
_journal_volume                  41
_journal_year                    2017
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C52 H58 N6 O2 Pt S2'
_chemical_formula_sum            'C52 H58 N6 O2 Pt S2'
_chemical_formula_weight         1058.25
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-08 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_b                   10.5036(15)
_cell_length_c                   13.786(2)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.32
_cell_volume                     4646.6(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -43
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.94
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART Apex '
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.158
_exptl_absorpt_correction_T_max  0.7128
_exptl_absorpt_correction_T_min  0.4718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'symmetry-related measurements'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             2152
_exptl_crystal_recrystallization_method acetonitrile
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.518
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         10255
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                9243
_reflns_number_total             10255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj03178e3.cif
_cod_data_source_block           C
_cod_original_cell_volume        4646.6(11)
_cod_database_code               7056729