Synthesis and Structural Characterization of a New Vapochromic Pt(II) Complex Based on the 1-Terpyridyl-2,3,4,5,6-pentaphenylbenzene (TPPPB) Ligand
Pingwu Du; Jacob Schneider; William W. Brennessel; Richard Eisenberg; Inorganic Chemistry 47 (2008) 69–77; doi:10.1021/ic700947g

data_4303993
_publ_section_title
;
Synthesis and Structural Characterization of a New Vapochromic Pt(II)
Complex Based on the 1-Terpyridyl-2,3,4,5,6-pentaphenylbenzene (TPPPB)
Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              69
_journal_page_last               77
_journal_paper_doi               10.1021/ic700947g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C51 H35 Cl N3 Pt, Cl'
_chemical_formula_sum            'C51 H35 Cl2 N3 Pt'
_chemical_formula_weight         955.81
_chemical_name_common            eispd04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 93.795(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   29.850(9)
_cell_length_b                   21.834(7)
_cell_length_c                   44.023(13)
_cell_measurement_reflns_used    4021
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      19.94
_cell_measurement_theta_min      2.25
_cell_volume                     28629(15)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.2225
_diffrn_reflns_av_sigmaI/netI    0.2173
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            249515
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    3.087
_exptl_absorpt_correction_T_max  0.8865
_exptl_absorpt_correction_T_min  0.4786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             11376
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         10.360
_refine_diff_density_min         -2.575
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         50150
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1991
_refine_ls_R_factor_gt           0.1026
_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^)+(0.1180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2671
_reflns_number_gt                22238
_reflns_number_total             50150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700947g-file003_1.cif
_cod_data_source_block           eispd04
_cod_original_cell_volume        28628(15)
_cod_database_code               4303993