A combined computational and spectroelectrochemical study of platinum-bridged bis-triarylamine systems.
Parthey, Matthias; Vincent, Kevin B.; Renz, Manuel; Schauer, Phil A.; Yufit, Dmitry S.; Howard, Judith A. K.; Kaupp, Martin; Low, Paul J.; Inorganic chemistry 53 (2014) 1544–1554; doi:10.1021/ic402538e

data_4337296
_publ_section_title
;
 A combined computational and spectroelectrochemical study of
 platinum-bridged bis-triarylamine systems.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1544
_journal_page_last               1554
_journal_paper_doi               10.1021/ic402538e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '2(C28 H33 N P Pt0.5)'
_chemical_formula_sum            'C56 H66 N2 P2 Pt'
_chemical_formula_weight         1024.14
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-07-18
_audit_creation_method
;
  Olex2 1.1-beta
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                76.561(5)
_cell_angle_beta                 88.071(4)
_cell_angle_gamma                85.292(5)
_cell_formula_units_Z            1
_cell_length_a                   9.9533(5)
_cell_length_b                   11.0652(7)
_cell_length_c                   11.5908(7)
_cell_measurement_reflns_used    11270
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      32.5779
_cell_measurement_theta_min      2.6824
_cell_volume                     1237.27(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr  6 2011,09:17:13)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr  6 2011,09:17:13)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr  6 2011,09:17:13)
;
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -55.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867   77.0000 -180.0000 96

  2 omega   11.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867   38.0000  -30.0000 32

  3 omega  -94.00  -68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -38.0000  150.0000 26

  4 omega  -91.00    1.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -77.0000   60.0000 92

  5 omega   -3.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679   81.0000    9.0000 33

  6 omega   57.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679  179.0000  120.0000 39

  7 omega    3.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679   77.0000  -90.0000 63

  8 omega  -22.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679    0.0000 -180.0000 97

  9 omega   -2.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679   81.0000  112.0000 25

 10 omega  -99.00   -1.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -38.0000 -180.0000 98

 11 omega  -50.00   19.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867   38.0000  150.0000 69

 12 omega   56.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679  179.0000   30.0000 47
;
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       \w-scan
_diffrn_orient_matrix_UB_11      -0.0430154000
_diffrn_orient_matrix_UB_12      -0.0260133000
_diffrn_orient_matrix_UB_13      -0.0337557000
_diffrn_orient_matrix_UB_21      -0.0527259000
_diffrn_orient_matrix_UB_22      0.0027557000
_diffrn_orient_matrix_UB_23      0.0422438000
_diffrn_orient_matrix_UB_31      -0.0219905000
_diffrn_orient_matrix_UB_32      0.0607043000
_diffrn_orient_matrix_UB_33      -0.0321804000
_diffrn_radiation_collimation    monochromator
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_xray_symbol    Mo
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19690
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         2.69
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr  6 2011,09:17:13)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.826
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0300P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                6696
_reflns_number_total             6893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402538e_si_002.cif
_cod_data_source_block           1_074bb
_cod_original_cell_volume        1237.27(12)
_cod_database_code               4337296
_chemical_oxdiff_formula         'C66 H60 N2 Pt1 P2'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44