Half-Lantern Pt(II) and Pt(III) Complexes. New Cyclometalated Platinum Derivatives
Sicilia, Violeta; Borja, Pilar; Martín, Antonio; Inorganics 2 (2014) 508–; doi:10.3390/inorganics2030508

data_1517519
_publ_section_title
;
 Half-Lantern Pt(II) and Pt(III) Complexes. New Cyclometalated Platinum
 Derivatives
;
_journal_issue                   3
_journal_name_full               Inorganics
_journal_page_first              508
_journal_paper_doi               10.3390/inorganics2030508
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C37 H22 Cl4 F6 N6 Pt2 S2'
_chemical_formula_weight         1260.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.003(2)
_cell_angle_beta                 98.289(2)
_cell_angle_gamma                101.170(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3613(3)
_cell_length_b                   11.8938(3)
_cell_length_c                   14.2579(3)
_cell_measurement_reflns_used    17049
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8197
_cell_measurement_theta_min      4.1991
_cell_volume                     1869.64(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details
;
  1 omega  -11.00   20.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000   30.0000 31

  2 omega  -25.00   14.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000 -180.0000 39

  3 omega  -48.00   46.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -57.0000 -120.0000 94

  4 omega   -1.00   90.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   57.0000   30.0000 91

  5 omega  -22.00   40.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -99.0000  120.0000 62

  6 omega  -46.00   42.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -37.0000  120.0000 88

  7 omega  -91.00    4.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -57.0000   60.0000 95

  8 omega  -33.00   20.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -91.0000  -82.0000 53

  9 omega   32.00  104.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490 -179.0000  120.0000 72

 10 omega   32.00  104.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490 -179.0000  -90.0000 72

 11 omega  -44.00   98.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   19.0000  -90.0000 142

 12 omega  -25.00   67.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -99.0000  -60.0000 92

 13 omega  -25.00   67.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -99.0000 -180.0000 92

 14 omega  -17.00   23.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   91.0000 -148.0000 40

 15 omega  -10.00   96.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   37.0000    0.0000 106

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0274136000
_diffrn_orient_matrix_UB_12      0.0016248000
_diffrn_orient_matrix_UB_13      -0.0417644000
_diffrn_orient_matrix_UB_21      -0.0452505000
_diffrn_orient_matrix_UB_22      -0.0470669000
_diffrn_orient_matrix_UB_23      -0.0196473000
_diffrn_orient_matrix_UB_31      -0.0366054000
_diffrn_orient_matrix_UB_32      0.0384743000
_diffrn_orient_matrix_UB_33      -0.0199801000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41040
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    7.942
_exptl_absorpt_correction_T_max  0.4754
_exptl_absorpt_correction_T_min  0.1279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+2.1347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                8119
_reflns_number_total             8961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            s1.cif
_cod_data_source_block           2
_cod_database_code               1517519