#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323771.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323771
loop_
_publ_author_name
'Masako Kato'
'Kumiko Sasano'
'Chizuko Kosuge'
'Mikio Yamazaki'
'Shigenobu Yano'
'Masaru Kimura'
_publ_contact_author
;
    Dr Masako Kato
    Department of Chemistry
    Faculty of Science
    Nara Women's University
    Nara 630
    Japan
;
_publ_contact_author_email       kato@cc.nara-wu.ac.jp
_publ_contact_author_fax         81-742-20-3393
_publ_contact_author_phone       81-742-20-3393
_publ_section_title
;
 Crystal Structures and Luminescence Properties of Platinum(II) Complexes
 Containing 3,3'-Biisoquinoline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              116
_journal_page_last               123
_journal_paper_doi               10.1021/ic9507124
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C20 H13 N4 O0.5 Pt'
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_audit_creation_date             'Thu May 18 14:30:00 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   13.989(2)
_cell_length_b                   18.304(1)
_cell_length_c                   6.682(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      25.31
_cell_volume                     1711.0(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    MITHRIL90
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.01800
_diffrn_orient_matrix_UB_12      -0.05166
_diffrn_orient_matrix_UB_13      -0.03080
_diffrn_orient_matrix_UB_21      0.06175
_diffrn_orient_matrix_UB_22      -0.01725
_diffrn_orient_matrix_UB_23      0.05877
_diffrn_orient_matrix_UB_31      -0.03119
_diffrn_orient_matrix_UB_32      -0.00430
_diffrn_orient_matrix_UB_33      0.13415
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2289
_diffrn_reflns_theta_max         27.4845
_diffrn_standards_decay_%        0.68
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 81.810
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_meas      1.99
_exptl_crystal_description       plate
_exptl_crystal_F_000             972.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         -1.24040
_refine_diff_density_min         1.23900
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.400
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         970
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0390
_refine_ls_shift/esd_max         0.2280
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0340
_cod_data_source_file            ic9507124_1.cif
_cod_data_source_block           '[Pt(CN)2(i-biq)].0.5H2O'
_cod_original_cell_volume        1710.9(6)
_cod_original_sg_symbol_H-M      'P b c m '
_cod_original_formula_sum        'Pt O0.5 N4 C20 H13'
_cod_database_code               4323771
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,1/2+z'
'   +x,1/2-y,   -z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,   +y,1/2-z'
'   -x,1/2+y,   +z'
'   +x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Pt 0.64418(5) 0.24778(5) 0.2500 0.0708(2) Uij ? ?
O 0.988(1) 0.2500 0.5000 0.12(1) Uij ? ?
N1 0.521(1) 0.1889(6) 0.2500 0.051(5) Uij ? ?
N2 0.701(1) 0.1432(7) 0.2500 0.099(8) Uij ? ?
N3 0.530(2) 0.3920(8) 0.2500 0.065(7) Uij ? ?
N4 0.839(2) 0.328(1) 0.2500 0.21(1) Uij ? ?
C1 0.434(1) 0.2143(8) 0.2500 0.048(6) Uij ? ?
C2 0.354(1) 0.1704(8) 0.2500 0.049(6) Uij ? ?
C3 0.260(2) 0.1988(10) 0.2500 0.075(9) Uij ? ?
C4 0.183(2) 0.155(1) 0.2500 0.11(1) Uij ? ?
C5 0.192(2) 0.077(1) 0.2500 0.11(1) Uij ? ?
C6 0.286(2) 0.0487(10) 0.2500 0.074(8) Uij ? ?
C7 0.366(1) 0.0940(9) 0.2500 0.050(6) Uij ? ?
C8 0.460(1) 0.0664(7) 0.2500 0.046(7) Uij ? ?
C9 0.532(2) 0.1144(9) 0.2500 0.039(7) Uij ? ?
C10 0.634(1) 0.0889(8) 0.2500 0.042(6) Uij ? ?
C11 0.659(1) 0.0173(8) 0.2500 0.060(7) Uij ? ?
C12 0.757(1) -0.0014(9) 0.2500 0.070(8) Uij ? ?
C13 0.786(2) -0.076(1) 0.2500 0.09(1) Uij ? ?
C14 0.883(2) -0.091(1) 0.313(4) 0.06(1) Uij ? ?
C15 0.951(2) -0.036(1) 0.334(5) 0.08(1) Uij ? ?
C16 0.920(2) 0.033(1) 0.339(6) 0.09(1) Uij ? ?
C17 0.823(2) 0.054(1) 0.315(6) 0.06(2) Uij ? ?
C18 0.791(2) 0.126(1) 0.2500 0.14(1) Uij ? ?
C19 0.571(2) 0.3403(9) 0.2500 0.066(8) Uij ? ?
C20 0.771(2) 0.300(1) 0.2500 0.11(1) Uij ? ?
H(C1) 0.4260 0.2659 0.2500 0.0499 Uij ? ?
H(C3) 0.2514 0.2503 0.2500 0.0832 Uij ? ?
H(C4) 0.1211 0.1766 0.2500 0.1204 Uij ? ?
H(C5) 0.1380 0.0462 0.2500 0.1065 Uij ? ?
H(C6) 0.2947 -0.0028 0.2500 0.0810 Uij ? ?
H(C8) 0.4717 0.0152 0.2500 0.0508 Uij ? ?
H(C11) 0.6113 -0.0198 0.2500 0.0679 Uij ? ?
H(C13) 0.7432 -0.1135 0.2500 0.0979 Uij ? ?
H(C14) 0.8998 -0.1404 0.3406 0.0740 Uij ? ?
H(C15) 1.0171 -0.0472 0.3465 0.0784 Uij ? ?
H(C16) 0.9654 0.0709 0.3621 0.1114 Uij ? ?
H(C18) 0.8370 0.1605 0.2500 0.1597 Uij ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt 0 4 -1.703 8.390 'International Tables'
O 0 2 0.011 0.006 'International Tables'
N 0 16 0.006 0.003 'International Tables'
C 0 80 0.003 0.002 'International Tables'
H 0 52 0.000 0.000 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 PT N2 80.5(6) ? ? ? yes
N1 PT C19 90.8(7) ? ? ? yes
N1 PT C20 176.3(7) ? ? ? yes
N2 PT C19 171.4(8) ? ? ? yes
N2 PT C20 95.8(8) ? ? ? yes
C19 PT C20 92.9(8) ? ? ? yes
PT N1 C1 126(1) ? ? ? yes
PT N1 C9 115(1) ? ? ? yes
C1 N1 C9 117(1) ? ? ? yes
PT N2 C10 113(1) ? ? ? yes
PT N2 C18 126(1) ? ? ? yes
C10 N2 C18 119(1) ? ? ? yes
N1 C1 C2 123(1) ? ? ? yes
C1 C2 C3 122(1) ? ? ? yes
C1 C2 C7 119(1) ? ? ? yes
C3 C2 C7 118(1) ? ? ? yes
C2 C3 C4 122(1) ? ? ? yes
C3 C4 C5 121(2) ? ? ? yes
C4 C5 C6 117(2) ? ? ? yes
C5 C6 C7 121(1) ? ? ? yes
C2 C7 C6 120(1) ? ? ? yes
C2 C7 C8 117(1) ? ? ? yes
C6 C7 C8 122(1) ? ? ? yes
C7 C8 C9 118(1) ? ? ? yes
N1 C9 C8 124(1) ? ? ? yes
N1 C9 C10 114(1) ? ? ? yes
C8 C9 C10 120(1) ? ? ? yes
N2 C10 C9 115(1) ? ? ? yes
N2 C10 C11 121(1) ? ? ? yes
C9 C10 C11 123(1) ? ? ? yes
C10 C11 C12 118(1) ? ? ? yes
C11 C12 C13 120(1) ? ? ? yes
C11 C12 C17 116(1) ? ? ? yes
C11 C12 C17 116(1) ? ? ? yes
C13 C12 C17 119(2) ? ? ? yes
C13 C12 C17 119(2) ? ? ? yes
C17 C12 C17 34(3) ? ? ? yes
C12 C13 C14 116(2) ? ? ? yes
C12 C13 C14 116(2) ? ? ? yes
C14 C13 C14 34(2) ? ? ? yes
C13 C14 C14 72(1) ? ? ? yes
C13 C14 C15 122(2) ? ? ? yes
C13 C14 C15 103(1) ? ? ? yes
C14 C14 C15 95(1) ? ? ? yes
C14 C14 C15 54(1) ? ? ? yes
C15 C14 C15 41(2) ? ? ? yes
C14 C15 C14 29(2) ? ? ? yes
C14 C15 C15 84(1) ? ? ? yes
C14 C15 C16 117(2) ? ? ? yes
C14 C15 C16 106(2) ? ? ? yes
C14 C15 C15 54(1) ? ? ? yes
C14 C15 C16 112(2) ? ? ? yes
C14 C15 C16 84(1) ? ? ? yes
C15 C15 C16 91(2) ? ? ? yes
C15 C15 C16 49(1) ? ? ? yes
C16 C15 C16 42(2) ? ? ? yes
C15 C16 C15 39(2) ? ? ? yes
C15 C16 C16 88(2) ? ? ? yes
C15 C16 C17 124(2) ? ? ? yes
C15 C16 C17 116(2) ? ? ? yes
C15 C16 C16 49(1) ? ? ? yes
C15 C16 C17 110(2) ? ? ? yes
C15 C16 C17 87(1) ? ? ? yes
C16 C16 C17 83(2) ? ? ? yes
C16 C16 C17 53(1) ? ? ? yes
C17 C16 C17 29(2) ? ? ? yes
C12 C17 C16 117(2) ? ? ? yes
C12 C17 C16 99(2) ? ? ? yes
C12 C17 C17 72(1) ? ? ? yes
C12 C17 C18 110(2) ? ? ? yes
C16 C17 C16 43(2) ? ? ? yes
C16 C17 C17 96(2) ? ? ? yes
C16 C17 C18 125(2) ? ? ? yes
C16 C17 C17 53(1) ? ? ? yes
C16 C17 C18 105(2) ? ? ? yes
C17 C17 C18 72(1) ? ? ? yes
N2 C18 C17 121(2) ? ? ? yes
N2 C18 C17 121(2) ? ? ? yes
C17 C18 C17 34(2) ? ? ? yes
PT C19 N3 179(2) ? ? ? yes
PT C20 N4 179(2) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PT N1 2.03(1) ? ? yes
PT N2 2.07(1) ? ? yes
PT C19 1.98(2) ? ? yes
PT C20 2.02(3) ? ? yes
N1 C1 1.30(2) ? ? yes
N1 C9 1.37(2) ? ? yes
N2 C10 1.37(2) ? ? yes
N2 C18 1.29(3) ? ? yes
N3 C19 1.10(2) ? ? yes
N4 C20 1.08(3) ? ? yes
C1 C2 1.38(2) ? ? yes
C2 C3 1.42(2) ? ? yes
C2 C7 1.41(2) ? ? yes
C3 C4 1.34(3) ? ? yes
C4 C5 1.44(3) ? ? yes
C5 C6 1.41(3) ? ? yes
C6 C7 1.39(3) ? ? yes
C7 C8 1.41(2) ? ? yes
C8 C9 1.34(2) ? ? yes
C9 C10 1.49(2) ? ? yes
C10 C11 1.36(2) ? ? yes
C11 C12 1.42(2) ? ? yes
C12 C13 1.42(2) ? ? yes
C12 C17 1.44(3) ? ? yes
C12 C17 1.44(3) ? ? yes
C13 C14 1.44(3) ? ? yes
C13 C14 1.44(3) ? ? yes
C14 C14 0.85(6) ? ? yes
C14 C15 1.40(3) ? ? yes
C14 C15 1.71(3) ? ? yes
C15 C15 1.13(6) ? ? yes
C15 C16 1.35(3) ? ? yes
C15 C16 1.78(4) ? ? yes
C16 C16 1.20(8) ? ? yes
C16 C17 1.41(3) ? ? yes
C16 C17 1.74(4) ? ? yes
C17 C17 0.86(8) ? ? yes
C17 C18 1.45(3) ? ? yes
