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_4321876
_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             'Thu May 14 18:51:17 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                   27.54(8)
_cell_length_b                   18.27(6)
_cell_length_c                   6.60(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    220
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      14.2
_cell_volume                     3321(3)
_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      123.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01049
_diffrn_orient_matrix_UB_12      -0.00342
_diffrn_orient_matrix_UB_13      0.14475
_diffrn_orient_matrix_UB_21      0.02385
_diffrn_orient_matrix_UB_22      0.04045
_diffrn_orient_matrix_UB_23      -0.02279
_diffrn_orient_matrix_UB_31      -0.02528
_diffrn_orient_matrix_UB_32      0.03674
_diffrn_orient_matrix_UB_33      0.03858
_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  0.00
_diffrn_reflns_av_sigmaI/netI    0.104
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3859
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        3.77
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.432
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1944.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.020
_refine_diff_density_max         6.07
_refine_diff_density_min         -2.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.224
_refine_ls_goodness_of_fit_obs   1.356
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/esd_max         0.0250
_refine_ls_shift/esd_mean        0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00533|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1440
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                1434
_reflns_number_total             3859
_reflns_observed_criterion       >3.0sigma(I)
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic981027a_2.cif
_cod_data_source_block           '[Pt(CN)2(i-biq)].0.5H2O@220K'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00533|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00533|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3320(23)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C20 H13 N4 O0.50 Pt '
_cod_database_code               4321876