Synthesis, reactivity and characterization of Pt(ii) complexes with N,N' chelating ligands; structure and dimethylsulfoxide reactivity relationship.
Ypsilantis, Konstantinos; Tsolis, Theodoros; Kourtellaris, Andreas; Manos, Manolis J.; Plakatouras, John C.; Garoufis, Achilleas; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1467–1480; doi:10.1039/c6dt04035g

data_7041600
_publ_section_title
;
 Synthesis, reactivity and characterization of Pt(ii) complexes with N,N'
 chelating ligands; structure and dimethylsulfoxide reactivity
 relationship.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1467
_journal_page_last               1480
_journal_paper_doi               10.1039/c6dt04035g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C13 H9 Cl2 N3 Pt'
_chemical_formula_sum            'C13 H9 Cl2 N3 Pt'
_chemical_formula_weight         473.22
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-12-05 deposited with the CCDC.
2016-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   30.8793(11)
_cell_length_b                   30.8793(11)
_cell_length_c                   6.8697(2)
_cell_measurement_reflns_used    5884
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      28.5990
_cell_measurement_theta_min      3.4550
_cell_volume                     5672.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
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_computing_structure_solution    'SIR2014 (Giacoazzo, 2015)'
_diffrn_ambient_temperature      100.05(10)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -15.00   17.25   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3514  -57.0000 -120.0000 43

  2 omega  -62.00   15.25   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3514  -57.0000 -150.0000 103

  3 omega -116.00  -59.00   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3514  178.0000  -90.0000 76

  4 omega -116.00  -71.00   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3514 -178.0000   30.0000 60

  5 omega  -69.00   51.00   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8201  -38.0000   90.0000 160

  6 omega    0.00   29.25   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8201   57.0000 -120.0000 39

  7 omega  -67.00   -1.75   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8201  -57.0000   30.0000 87

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0194657000
_diffrn_orient_matrix_UB_12      -0.0243993000
_diffrn_orient_matrix_UB_13      -0.0238021000
_diffrn_orient_matrix_UB_21      -0.0006618000
_diffrn_orient_matrix_UB_22      -0.0075494000
_diffrn_orient_matrix_UB_23      0.0979916000
_diffrn_orient_matrix_UB_31      -0.0179881000
_diffrn_orient_matrix_UB_32      0.0071561000
_diffrn_orient_matrix_UB_33      0.0221525000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            14824
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.983
_diffrn_reflns_theta_min         3.491
_exptl_absorpt_coefficient_mu    11.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         6.797
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.258
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0565P)^2^+278.7563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2279
_reflns_number_total             2312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04035g2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041599--7041602.cif.
;
_cod_original_cell_volume        5672.9(4)
_cod_database_code               7041600
_shelxl_version_number           2014-3
_shelx_res_checksum              83080