Phenylene Vinylene Platinum(II) Acetylides with Prodigious Two-Photon Absorption
Galyna G. Dubinina; Randi S. Price; Khalil A. Abboud; Geoffrey Wicks; Pawel Wnuk; Yuriy Stepanenko; Mikhail Drobizhev; Aleksander Rebane; Kirk S. Schanze; Journal of the American Chemical Society 134 (2012) 19346–19349; doi:10.1021/ja309393c

data_4118928
_publ_section_title
;
 Phenylene Vinylene Platinum(II) Acetylides with Prodigious Two-Photon
 Absorption
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19346
_journal_page_last               19349
_journal_paper_doi               10.1021/ja309393c
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C118 H160 N2 O P4 Pt2'
_chemical_formula_weight         2136.54
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-06-25 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 125.790(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   48.040(3)
_cell_length_b                   9.2092(6)
_cell_length_c                   31.412(2)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.31
_cell_volume                     11272.8(13)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            101003
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.582
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.4435
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       needles
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.524
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         12936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0404P)^2^+35.7807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                10702
_reflns_number_total             12936
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja309393c_si_003.cif
_cod_data_source_block           dubi2
_cod_original_cell_volume        11272.7(13)
_cod_database_code               4118928