Platinum acetylide two-photon chromophores.
Rogers, Joy E.; Slagle, Jonathan E.; Krein, Douglas M.; Burke, Aaron R.; Hall, Benjamin C.; Fratini, Albert; McLean, Daniel G.; Fleitz, Paul A.; Cooper, Thomas M.; Drobizhev, Mikhail; Makarov, Nikolay S.; Rebane, Aleksander; Kim, Kye-Young; Farley, Richard; Schanze, Kirk S.; Inorganic chemistry 46 (2007) 6483–6494; doi:10.1021/ic700549n

data_4339258
_publ_section_title
;
 Platinum acetylide two-photon chromophores.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6483
_journal_page_last               6494
_journal_paper_doi               10.1021/ic700549n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C76 H94 N2 P2 Pt S2'
_chemical_formula_weight         1356.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.214(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3121(4)
_cell_length_b                   12.4970(4)
_cell_length_c                   22.8833(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3493.05(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            89880
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    2.156
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_refine_diff_density_max         2.552
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         8536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+10.6693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                8427
_reflns_number_total             8536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700549n-file001.cif
_cod_data_source_block           x0508
_cod_database_code               4339258