Luminescence Properties and Crystal Structures of Dicyano(diimine)platinum(II) Complexes Controlled by Pt...Pt and π-π Interactions
Masako Kato; Chizuko Kosuge; Katsuyuki Morii; Jeung Sun Ahn; Hiroshi Kitagawa; Tadaoki Mitani; Michio Matsushita; Tatsuhisa Kato; Shigenobu Yano; Masaru Kimura; Inorganic Chemistry 38 (1999) 1638–1641; doi:10.1021/ic981027a

data_4321875
_publ_contact_author_address
;
   Dr Masako Kato
   Department of Chemistry
   Faculty of Science
   Nara Women's University
   Nara 630-8504, Japan
;
_publ_contact_author_email       kato@cc.nara-wu.ac.jp
_publ_contact_author_fax         81-742-20-3393
_publ_contact_author_name        'Masako Kato'
_publ_contact_author_phone       81-742-20-3393
_publ_section_title
;
 Luminescence Properties and Crystal Structures of
 Dicyano(diimine)platinum(II) Complexes Controlled by Pt...Pt and \p-\p
 Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1638
_journal_page_last               1641
_journal_paper_doi               10.1021/ic981027a
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         '(Pt C20 H12 N4) 0.5(H2 O)'
_chemical_formula_structural     '(Pt (CN)2 (C18 H12 N2) (H2 O)0.5'
_chemical_formula_sum            'C20 H13 N4 O0.5 Pt'
_chemical_formula_weight         512.44
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Tue Aug 11 19:12:51 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.99(1)
_cell_length_b                   18.318(8)
_cell_length_c                   6.68(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     3425(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    'ORTEPII(Johnson, 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01475
_diffrn_orient_matrix_UB_12      0.03314
_diffrn_orient_matrix_UB_13      -0.10163
_diffrn_orient_matrix_UB_21      0.02966
_diffrn_orient_matrix_UB_22      0.03042
_diffrn_orient_matrix_UB_23      -0.00098
_diffrn_orient_matrix_UB_31      0.01338
_diffrn_orient_matrix_UB_32      -0.03092
_diffrn_orient_matrix_UB_33      -0.10989
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.156
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4510
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        1.98
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.172
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_meas      1.99
_exptl_crystal_density_method    'flotation in dibromomethane/benzene'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1944.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.65
_refine_diff_density_min         -2.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.0170
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00302(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1426
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                1598
_reflns_number_total             4510
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ic981027a_1.cif
_cod_data_source_block           '[Pt(CN)2(i-biq)].0.5H2O@293K'
_cod_original_cell_volume        3425(8)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C20 H13 N4 O0.50 Pt '
_cod_database_code               4321875