Vapochromism and Its Structural Basis in a Luminescent Pt(II) Terpyridine-Nicotinamide Complex
Thaddeus J. Wadas; Quan-Ming Wang; Yong-joo Kim; Christine Flaschenreim; Thomas N. Blanton; Richard Eisenberg; Journal of the American Chemical Society 126 (2004) 16841–16849; doi:10.1021/ja047955s

data_4113357
_publ_section_title
;
 Vapochromism and Its Structural Basis in a Luminescent Pt(II)
 Terpyridine-Nicotinamide Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16841
_journal_page_last               16849
_journal_paper_doi               10.1021/ja047955s
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C28 H22 Cl F12 N5 O P2 Pt'
_chemical_formula_sum            'C28 H22 Cl F12 N5 O P2 Pt'
_chemical_formula_weight         964.99
_chemical_name_common            EISTH14
_chemical_name_systematic
; 
4'-(p-nicotinamide-N-methylphenyl)-2,2':6',2''-terpyridine 
bis-hexafluoraphospate platinum (II) chloride (Red Form - Neat)
;
_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                92.781(3)
_cell_angle_beta                 92.280(3)
_cell_angle_gamma                97.751(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6479(13)
_cell_length_b                   13.622(3)
_cell_length_c                   18.250(4)
_cell_measurement_reflns_used    5873
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.6
_cell_volume                     1633.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17029
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    4.576
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       Plate
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.446
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+6.1121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                6313
_reflns_number_total             7520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047955ssi20040819_093116_1.cif
_cod_data_source_block           1-R
_cod_original_cell_volume        1633.8(6)
_cod_database_code               4113357