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_1517520
_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 Br2 Cl2 F6 N6 Pt2 S2'
_chemical_formula_weight         1349.63
_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                88.942(2)
_cell_angle_beta                 81.111(2)
_cell_angle_gamma                78.410(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4798(2)
_cell_length_b                   11.8668(2)
_cell_length_c                   14.4711(3)
_cell_measurement_reflns_used    19466
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8119
_cell_measurement_theta_min      4.1781
_cell_volume                     1907.82(6)
_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 0.915
_diffrn_measurement_details
;
  1 omega  -80.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -19.0000  150.0000 117

  2 omega  -24.00    5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000 -120.0000 29

  3 omega  -19.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -99.0000  150.0000 39

  4 omega  -63.00  -37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615 -179.0000  -60.0000 26

  5 omega  -25.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -99.0000    0.0000 89

  6 omega   -8.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000  120.0000 103

  7 omega  -52.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   37.0000 -150.0000 106

  8 omega  -44.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   57.0000  -90.0000 95

  9 omega -100.00  -34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615 -179.0000  -30.0000 66

 10 omega  -30.00   21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -94.0000  -19.0000 51

 11 omega   -2.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   57.0000  -30.0000 95

 12 omega  -44.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   57.0000    0.0000 95

 13 omega  -25.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -99.0000  150.0000 92

 14 omega  -19.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   94.0000 -160.0000 49

 15 omega   -2.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   57.0000   60.0000 25

 16 omega   -2.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   57.0000  120.0000 95

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0331589000
_diffrn_orient_matrix_UB_12      -0.0172752000
_diffrn_orient_matrix_UB_13      0.0371119000
_diffrn_orient_matrix_UB_21      0.0345459000
_diffrn_orient_matrix_UB_22      -0.0476110000
_diffrn_orient_matrix_UB_23      -0.0273752000
_diffrn_orient_matrix_UB_31      0.0422119000
_diffrn_orient_matrix_UB_32      0.0340342000
_diffrn_orient_matrix_UB_33      -0.0183018000
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0266
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41763
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    9.737
_exptl_absorpt_correction_T_max  0.3878
_exptl_absorpt_correction_T_min  0.1120
_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            'dark red'
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9166
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0239P)^2^+1.7455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                8243
_reflns_number_total             9166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            s1.cif
_cod_data_source_block           3
_cod_original_cell_volume        1907.83(6)
_cod_database_code               1517520