#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323773.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_4323773
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            'C42 H38 F12 N6 O2 P2 Pt'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu May 25 09:20:12 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                105.22(1)
_cell_angle_beta                 112.17(1)
_cell_angle_gamma                85.02(1)
_cell_formula_units_Z            1.00
_cell_length_a                   10.795(2)
_cell_length_b                   13.511(2)
_cell_length_c                   8.281(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    26.0
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      20.02
_cell_volume                     1079.2(3)
_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    SHELXS86
_diffrn_ambient_temperature      26.0
_diffrn_measurement_device       AFC5R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.04003
_diffrn_orient_matrix_UB_12      -0.02130
_diffrn_orient_matrix_UB_13      0.11582
_diffrn_orient_matrix_UB_21      0.02114
_diffrn_orient_matrix_UB_22      0.07340
_diffrn_orient_matrix_UB_23      0.06756
_diffrn_orient_matrix_UB_31      -0.08920
_diffrn_orient_matrix_UB_32      0.00664
_diffrn_orient_matrix_UB_33      0.01230
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.59
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5241
_diffrn_reflns_theta_max         27.5582
_diffrn_standards_decay_%        -1.76
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 34.088
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            corless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      1.75
_exptl_crystal_description       plate
_exptl_crystal_F_000             564.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         -0.27600
_refine_diff_density_min         0.45040
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         3606
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         0.0290
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0420
_cod_data_source_file            ic9507124_3.cif
_cod_data_source_block           '[Pt(i-biq)2](PF6)2.2DMF'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'Pt O2 N6 C42 H38 P2 F12'
_cod_database_code               4323773
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -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 0.0000 0.0000 0.0000 0.0312 Uij ? ?
P1 -0.3922(2) 0.2660(2) 0.0949(3) 0.0587 Uij ? ?
F1 -0.3231(5) 0.3285(4) 0.0147(7) 0.0932 Uij ? ?
F2 -0.2825(6) 0.3075(5) 0.2871(6) 0.1086 Uij ? ?
F3 -0.4884(5) 0.3566(4) 0.1249(9) 0.1148 Uij ? ?
F4 -0.4986(4) 0.2226(4) -0.1023(6) 0.0881 Uij ? ?
F5 -0.4603(6) 0.2003(5) 0.1697(8) 0.1122 Uij ? ?
F6 -0.2974(5) 0.1723(4) 0.0618(7) 0.0916 Uij ? ?
O1 -0.1639(8) -0.2650(7) -0.563(1) 0.1339 Uij ? ?
N1 -0.0780(4) 0.0117(3) 0.1897(6) 0.0353 Uij ? ?
N2 -0.0517(4) -0.1471(3) -0.0459(6) 0.0350 Uij ? ?
N3 -0.3500(6) -0.3344(5) -0.5727(9) 0.0677 Uij ? ?
C1 -0.0606(6) 0.0860(4) 0.3355(8) 0.0400 Uij ? ?
C2 -0.1389(6) 0.0956(4) 0.4420(8) 0.0391 Uij ? ?
C3 -0.1215(7) 0.1786(5) 0.5933(8) 0.0481 Uij ? ?
C4 -0.2012(8) 0.1857(6) 0.6883(10) 0.0607 Uij ? ?
C5 -0.2992(9) 0.1105(6) 0.641(1) 0.0663 Uij ? ?
C6 -0.3175(8) 0.0300(6) 0.495(1) 0.0628 Uij ? ?
C7 -0.2366(6) 0.0204(5) 0.3926(9) 0.0464 Uij ? ?
C8 -0.2459(6) -0.0632(5) 0.2432(9) 0.0459 Uij ? ?
C9 -0.1653(6) -0.0689(4) 0.1504(8) 0.0380 Uij ? ?
C10 -0.1473(5) -0.1598(4) 0.0221(7) 0.0357 Uij ? ?
C11 -0.2020(6) -0.2534(5) -0.0130(9) 0.0442 Uij ? ?
C12 -0.1584(6) -0.3419(4) -0.1104(8) 0.0422 Uij ? ?
C13 -0.2136(7) -0.4405(5) -0.151(1) 0.0572 Uij ? ?
C14 -0.1611(9) -0.5220(5) -0.242(1) 0.0693 Uij ? ?
C15 -0.0538(8) -0.5103(5) -0.290(1) 0.0624 Uij ? ?
C16 0.0005(7) -0.4171(5) -0.2529(9) 0.0511 Uij ? ?
C17 -0.0528(6) -0.3295(4) -0.1632(8) 0.0382 Uij ? ?
C18 -0.0036(6) -0.2309(4) -0.1292(8) 0.0387 Uij ? ?
C19a -0.270(2) -0.253(2) -0.514(2) 0.0829 Uij ? ?
C19b -0.244(2) -0.347(2) -0.616(3) 0.0958 Uij ? ?
C20b -0.362(2) -0.225(2) -0.463(3) 0.0937 Uij ? ?
C20a -0.323(2) -0.428(1) -0.709(2) 0.0852 Uij ? ?
C21b -0.452(2) -0.398(3) -0.600(5) 0.1162 Uij ? ?
C21a -0.479(3) -0.341(3) -0.553(5) 0.1377 Uij ? ?
H(C1) -0.001(6) 0.134(5) 0.355(7) 0.0405 Uij ? ?
H(C3) -0.063(6) 0.236(5) 0.623(8) 0.0481 Uij ? ?
H(C4) -0.182(7) 0.233(5) 0.790(9) 0.0608 Uij ? ?
H(C5) -0.346(7) 0.114(5) 0.712(9) 0.0659 Uij ? ?
H(C6) -0.386(7) -0.024(5) 0.452(9) 0.0633 Uij ? ?
H(C8) -0.306(6) -0.106(5) 0.211(8) 0.0456 Uij ? ?
H(C11) -0.268(6) -0.266(5) 0.020(8) 0.0443 Uij ? ?
H(C13) -0.282(7) -0.447(5) -0.117(9) 0.0570 Uij ? ?
H(C14) -0.177(7) -0.588(6) -0.238(9) 0.0697 Uij ? ?
H(C15) -0.023(7) -0.558(5) -0.344(9) 0.0621 Uij ? ?
H(C16) 0.079(6) -0.410(5) -0.279(8) 0.0507 Uij ? ?
H(C18) 0.070(6) -0.217(4) -0.154(7) 0.0393 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 1 -1.703 8.390 'International Tables'
C 0 42 0.003 0.002 'International Tables'
P 0 2 0.102 0.094 'International Tables'
F 0 12 0.017 0.010 'International Tables'
N 0 6 0.006 0.003 'International Tables'
O 0 2 0.011 0.006 'International Tables'
H 0 38 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 N1 180.0000 ? ? ? yes
N1 PT N2 79.4(2) ? ? ? yes
N1 PT N2 100.6(2) ? ? ? yes
N1 PT N2 100.6(2) ? ? ? yes
N1 PT N2 79.4(2) ? ? ? yes
N2 PT N2 180.0000 ? ? ? yes
F1 P1 F2 89.6(3) ? ? ? yes
F1 P1 F3 91.7(3) ? ? ? yes
F1 P1 F4 89.0(3) ? ? ? yes
F1 P1 F5 178.0(3) ? ? ? yes
F1 P1 F6 89.1(3) ? ? ? yes
F2 P1 F3 92.5(3) ? ? ? yes
F2 P1 F4 177.8(3) ? ? ? yes
F2 P1 F5 91.5(3) ? ? ? yes
F2 P1 F6 88.6(3) ? ? ? yes
F3 P1 F4 89.3(3) ? ? ? yes
F3 P1 F5 89.9(3) ? ? ? yes
F3 P1 F6 178.7(3) ? ? ? yes
F4 P1 F5 89.8(3) ? ? ? yes
F4 P1 F6 89.7(3) ? ? ? yes
F5 P1 F6 89.3(3) ? ? ? yes
C19a O1 C19b 63(1) ? ? ? yes
PT N1 C1 128.2(4) ? ? ? yes
PT N1 C9 113.0(3) ? ? ? yes
C1 N1 C9 118.8(5) ? ? ? yes
PT N2 C10 114.0(3) ? ? ? yes
PT N2 C18 127.7(4) ? ? ? yes
C10 N2 C18 118.3(5) ? ? ? yes
C19a N3 C19b 64(1) ? ? ? yes
C19a N3 C20b 49(1) ? ? ? yes
C19a N3 C20a 117(1) ? ? ? yes
C19a N3 C21b 161(1) ? ? ? yes
C19a N3 C21a 127(2) ? ? ? yes
C19b N3 C20b 113(1) ? ? ? yes
C19b N3 C20a 54(1) ? ? ? yes
C19b N3 C21b 133(1) ? ? ? yes
C19b N3 C21a 167(2) ? ? ? yes
C20b N3 C20a 164(1) ? ? ? yes
C20b N3 C21b 112(1) ? ? ? yes
C20b N3 C21a 78(1) ? ? ? yes
C20a N3 C21b 80(1) ? ? ? yes
C20a N3 C21a 113(1) ? ? ? yes
C21b N3 C21a 34(1) ? ? ? yes
N1 C1 C2 123.1(5) ? ? ? yes
C1 C2 C3 121.7(6) ? ? ? yes
C1 C2 C7 118.2(5) ? ? ? yes
C3 C2 C7 120.1(6) ? ? ? yes
C2 C3 C4 119.5(7) ? ? ? yes
C3 C4 C5 121.1(7) ? ? ? yes
C4 C5 C6 120.0(7) ? ? ? yes
C5 C6 C7 120.3(7) ? ? ? yes
C2 C7 C6 118.9(6) ? ? ? yes
C2 C7 C8 117.4(5) ? ? ? yes
C6 C7 C8 123.7(6) ? ? ? yes
C7 C8 C9 121.3(6) ? ? ? yes
N1 C9 C8 120.5(5) ? ? ? yes
N1 C9 C10 114.0(5) ? ? ? yes
C8 C9 C10 125.0(5) ? ? ? yes
N2 C10 C9 113.4(5) ? ? ? yes
N2 C10 C11 121.0(5) ? ? ? yes
C9 C10 C11 125.0(5) ? ? ? yes
C10 C11 C12 121.3(6) ? ? ? yes
C11 C12 C13 123.0(6) ? ? ? yes
C11 C12 C17 117.1(5) ? ? ? yes
C13 C12 C17 119.9(6) ? ? ? yes
C12 C13 C14 118.4(7) ? ? ? yes
C13 C14 C15 121.9(7) ? ? ? yes
C14 C15 C16 120.8(7) ? ? ? yes
C15 C16 C17 119.4(6) ? ? ? yes
C12 C17 C16 119.6(5) ? ? ? yes
C12 C17 C18 119.1(5) ? ? ? yes
C16 C17 C18 121.3(6) ? ? ? yes
N2 C18 C17 122.8(5) ? ? ? yes
O1 C19a N3 115(1) ? ? ? yes
O1 C19a C19b 58(1) ? ? ? yes
O1 C19a C20b 169(2) ? ? ? yes
N3 C19a C19b 56(1) ? ? ? yes
N3 C19a C20b 74(1) ? ? ? yes
C19b C19a C20b 131(2) ? ? ? yes
O1 C19b N3 116(2) ? ? ? yes
O1 C19b C19a 58(1) ? ? ? yes
O1 C19b C20a 164(2) ? ? ? yes
N3 C19b C19a 58(1) ? ? ? yes
N3 C19b C20a 72(1) ? ? ? yes
C19a C19b C20a 130(2) ? ? ? yes
N3 C20b C19a 56(1) ? ? ? yes
N3 C20a C19b 53(1) ? ? ? yes
N3 C21b C21a 80(3) ? ? ? yes
N3 C21a C21b 65(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 2.012(4) ? ? yes
PT N1 2.012(4) ? ? yes
PT N2 2.011(4) ? ? yes
PT N2 2.011(4) ? ? yes
P1 F1 1.577(5) ? ? yes
P1 F2 1.573(5) ? ? yes
P1 F3 1.566(5) ? ? yes
P1 F4 1.590(5) ? ? yes
P1 F5 1.569(5) ? ? yes
P1 F6 1.590(5) ? ? yes
O1 C19a 1.34(2) ? ? yes
O1 C19b 1.35(2) ? ? yes
N1 C1 1.314(7) ? ? yes
N1 C9 1.392(7) ? ? yes
N2 C10 1.390(7) ? ? yes
N2 C18 1.336(7) ? ? yes
N3 C19a 1.33(2) ? ? yes
N3 C19b 1.31(2) ? ? yes
N3 C20b 1.53(2) ? ? yes
N3 C20a 1.55(2) ? ? yes
N3 C21b 1.37(3) ? ? yes
N3 C21a 1.48(3) ? ? yes
C1 C2 1.411(8) ? ? yes
C2 C3 1.408(8) ? ? yes
C2 C7 1.398(8) ? ? yes
C3 C4 1.351(10) ? ? yes
C4 C5 1.40(1) ? ? yes
C5 C6 1.36(1) ? ? yes
C6 C7 1.406(9) ? ? yes
C7 C8 1.417(8) ? ? yes
C8 C9 1.348(8) ? ? yes
C9 C10 1.450(8) ? ? yes
C10 C11 1.356(8) ? ? yes
C11 C12 1.409(8) ? ? yes
C12 C13 1.411(8) ? ? yes
C12 C17 1.402(8) ? ? yes
C13 C14 1.369(10) ? ? yes
C14 C15 1.40(1) ? ? yes
C15 C16 1.347(10) ? ? yes
C16 C17 1.423(8) ? ? yes
C17 C18 1.396(8) ? ? yes
C19a C19b 1.41(3) ? ? yes
C19a C20b 1.21(3) ? ? yes
C19b C20a 1.32(3) ? ? yes
C21b C21a 0.85(5) ? ? yes
