Controlling Near-Infrared Chromophore Electronic Properties through Metal-Ligand Orbital Alignment.
Mews, Nicole M.; Berkefeld, Andreas; Hörner, Gerald; Schubert, Hartmut; Journal of the American Chemical Society 139 (2017) 2808–2815; doi:10.1021/jacs.6b13085

data_4125826
_publ_section_title
;
 Controlling Near-Infrared Chromophore Electronic Properties through
 Metal-Ligand Orbital Alignment.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2808
_journal_page_last               2815
_journal_paper_doi               10.1021/jacs.6b13085
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C62 H63 P Pt S2, 2(C7 H8)'
_chemical_formula_sum            'C76 H79 P Pt S2'
_chemical_formula_weight         1282.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.9970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4324(4)
_cell_length_b                   34.7348(14)
_cell_length_c                   17.2141(7)
_cell_measurement_reflns_used    162
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.1564
_cell_measurement_theta_min      2.4545
_cell_volume                     5636.5(4)
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows 2013.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46635
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         1.172
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.284
_refine_diff_density_min         -3.366
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         12366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0090P)^2^+25.2071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10153
_reflns_number_total             12366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b13085_si_002.cif
_cod_data_source_block           global
_cod_database_code               4125826
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.879
_shelxl_version_number           2014-3
_shelx_res_checksum              13124
_shelx_hkl_checksum              25397
_shelx_fab_checksum              94455