#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/68/4116867.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_4116867
loop_
_publ_author_name
'Ken Sakai'
'Masao Takeshita'
'Yuko Tanaka'
'Takuma Ue'
'Masayuki Yanagisawa'
'Masaya Kosaka'
'Taro Tsubomura'
'Masamichi Ato'
'Takeo Nakano'
_publ_contact_author
;
    Dr Ken Sakai
    Department of Industrial Chemistry
    Seikei University
    Kichijoji-Kitamachi
    Musashino, Tokyo 180
    Japan
;
_publ_contact_author_email       ksakai@.ch.seikei.ac.jp
_publ_contact_author_fax         '+81 422 37 3871'
_publ_contact_author_phone       '+81 422 37 3759'
_publ_section_title
;
 A New One-Dimensional Platinum System Consisting of Carboxylate-Bridged
 cis-Diammineplatinum Dimers1
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11353
_journal_page_last               11363
_journal_paper_doi               10.1021/ja980055p
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         'C4 H18 N4 O6 Pt2, Si1 F6, 4(H2 O)'
_chemical_formula_sum            'C4 H26 F6 N4 O10 Pt2 Si'
_chemical_formula_weight         822.53
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             97-05-15
_audit_creation_method           'teXsan (modified by Ken Sakai)'
_audit_update_record
;
97-05-15    text and data added by Ken Sakai
;
_cell_angle_alpha                90
_cell_angle_beta                 127.250(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.498(2)
_cell_length_b                   15.401(2)
_cell_length_c                   10.482(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      34.91
_cell_measurement_theta_min      33.28
_cell_volume                     1863.0(5)
_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    SIR88
_diffrn_ambient_temperature      293.0
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       θ/2θ
_diffrn_orient_matrix_UB_11      0.00462
_diffrn_orient_matrix_UB_12      0.05834
_diffrn_orient_matrix_UB_13      0.04545
_diffrn_orient_matrix_UB_21      0.02331
_diffrn_orient_matrix_UB_22      0.02645
_diffrn_orient_matrix_UB_23      -0.06375
_diffrn_orient_matrix_UB_31      -0.08333
_diffrn_orient_matrix_UB_32      0.01064
_diffrn_orient_matrix_UB_33      -0.09075
_diffrn_radiation_detector       'scintillation,NaI,Rigaku SC-30'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2911
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.90
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.176
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'psi-scans (North's method)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.9325
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.24
_refine_ls_abs_structure_details
;
none
;
_refine_ls_extinction_coef       0.13(10)
_refine_ls_extinction_method     Zachariasen_type_2_gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.640
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1841
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_obs          0.0442
_refine_ls_shift/esd_max         0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma_w=1/\s^2^(F)+0.000400F^2^
_refine_ls_wR_factor_all         0.0434
_refine_ls_wR_factor_obs         0.0394
_reflns_number_observed          1841
_reflns_number_total             2813
_reflns_observed_criterion       I_>_2.0_sigma(I)
_cod_data_source_file            ja980055p_3.cif
_cod_data_source_block           complex7
_cod_original_formula_sum        'C4 F6 H26 N4 O10 Pt2 Si1'
_cod_database_code               4116867
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   +y,1/2-z'
'   -x,   -y,   -z'
'   +x,   -y,1/2+z'
'1/2+x,1/2+y,   +z'
1/2-x,1/2+y,1/2-z
'1/2-x,1/2-y,   -z'
1/2+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
_atom_site_occupancy
_atom_site_refinement_flags
Pt(1) 0.87167(4) 0.30262(3) 0.62334(6) 0.0369(1) Uani d . 1.0 .
Si(1) 1.0000 0.3862(3) 0.2500 0.050(1) Uani d . 0.5 S
F(1) 0.953(1) 0.363(2) 0.079(1) 0.30(1) Uani d . 1.0 .
F(2) 1.094(2) 0.324(1) 0.273(2) 0.24(1) Uani d . 1.0 .
F(3) 0.928(2) 0.4519(9) 0.250(4) 0.34(2) Uani d . 1.0 .
O(1) 0.8849(7) 0.2163(5) 0.7803(9) 0.047(2) Uani d . 1.0 .
O(2) 0.9231(7) 0.2123(5) 0.5352(9) 0.051(3) Uani d . 1.0 .
O(3B) 1.066(2) 0.115(2) 1.156(3) 0.107(9) Uani d . 0.5 .
O(3A) 0.854(2) 0.082(1) 0.912(3) 0.084(7) Uani d . 0.5 .
O(4) 0.375(1) 0.4799(8) 0.149(2) 0.137(6) Uani d . 1.0 .
O(5) 1.210(2) 0.171(1) 1.367(2) 0.182(8) Uani d . 1.0 .
N(1) 0.8489(8) 0.3865(7) 0.460(1) 0.061(3) Uani d . 1.0 .
N(2) 0.8124(8) 0.3886(6) 0.703(1) 0.055(3) Uani d . 1.0 .
C(1) 0.9744(10) 0.1908(7) 0.906(1) 0.043(3) Uani d . 1.0 .
C(2) 0.962(1) 0.1256(9) 1.003(2) 0.065(5) Uani d . 1.0 .
H(1) 0.8757 0.4371 0.5041 0.0640 Uiso calc N(1) 1.0 .
H(2) 0.8858 0.3679 0.4237 0.0640 Uiso calc N(1) 1.0 .
H(3) 0.7754 0.3907 0.3811 0.0640 Uiso calc N(1) 1.0 .
H(4) 0.8083 0.4398 0.6644 0.0660 Uiso calc N(2) 1.0 .
H(5) 0.7438 0.3729 0.6708 0.0650 Uiso calc N(2) 1.0 .
H(6) 0.8593 0.3903 0.8068 0.0658 Uiso calc N(2) 1.0 .
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 for X-ray Crystallography (1974, Vol. IV)'
;
Si 0 2 0.082 0.070
;
'International Tables for X-ray Crystallography (1974, Vol. IV)'
;
F 0 12 0.017 0.010
;
'International Tables for X-ray Crystallography (1974, Vol. IV)'
;
O 0 16 0.011 0.006
;
'International Tables for X-ray Crystallography (1974, Vol. IV)'
;
N 0 8 0.006 0.003
;
'International Tables for X-ray Crystallography (1974, Vol. IV)'
;
C 0 8 0.003 0.002
;
'International Tables for X-ray Crystallography (1974, Vol. IV)'
;
H 0 52 0.000 0.000
;
'International Tables for X-ray Crystallography (1974, Vol. IV)'
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 2 0
1 3 -1
-1 3 1
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
Pt(1) Pt(1) Pt(1) 150.30(1) 2_756 1_555 7_656 yes
Pt(1) Pt(1) O(1) 79.9(2) 2_756 1_555 1_555 yes
Pt(1) Pt(1) O(2) 78.6(2) 2_756 1_555 1_555 yes
Pt(1) Pt(1) N(1) 103.4(3) 2_756 1_555 1_555 yes
Pt(1) Pt(1) N(2) 104.3(3) 2_756 1_555 1_555 yes
O(1) Pt(1) O(2) 92.2(3) 1_555 1_555 1_555 yes
O(1) Pt(1) N(1) 176.7(3) 1_555 1_555 1_555 yes
O(1) Pt(1) N(2) 87.2(4) 1_555 1_555 1_555 yes
O(2) Pt(1) N(1) 88.2(4) 1_555 1_555 1_555 yes
O(2) Pt(1) N(2) 176.9(3) 1_555 1_555 1_555 yes
N(1) Pt(1) N(2) 92.2(4) 1_555 1_555 1_555 yes
F(1) Si(1) F(1) 152(2) 1_555 1_555 2_755 yes
F(1) Si(1) F(2) 76.6(10) 1_555 1_555 1_555 yes
F(1) Si(1) F(2) 86(1) 1_555 1_555 2_755 yes
F(1) Si(1) F(3) 110(1) 1_555 1_555 1_555 yes
F(1) Si(1) F(3) 88(1) 1_555 1_555 2_755 yes
F(1) Si(1) F(2) 86(1) 2_755 1_555 1_555 yes
F(1) Si(1) F(2) 76.6(10) 2_755 1_555 2_755 yes
F(1) Si(1) F(3) 88(1) 2_755 1_555 1_555 yes
F(1) Si(1) F(3) 110(1) 2_755 1_555 2_755 yes
F(2) Si(1) F(2) 104(1) 1_555 1_555 2_755 yes
F(2) Si(1) F(3) 170(1) 1_555 1_555 1_555 yes
F(2) Si(1) F(3) 82.1(10) 1_555 1_555 2_755 yes
F(2) Si(1) F(3) 82.1(10) 2_755 1_555 1_555 yes
F(2) Si(1) F(3) 170(1) 2_755 1_555 2_755 yes
F(3) Si(1) F(3) 91(1) 1_555 1_555 2_755 yes
Pt(1) O(1) C(1) 126.6(7) 1_555 1_555 1_555 yes
Pt(1) O(2) C(1) 126.9(7) 1_555 1_555 2_756 yes
O(1) C(1) O(2) 127(1) 1_555 1_555 2_756 yes
O(1) C(1) C(2) 116(1) 1_555 1_555 1_555 yes
O(2) C(1) C(2) 115(1) 2_756 1_555 1_555 yes
O(3B) C(2) O(3A) 134(1) 1_555 1_555 1_555 yes
O(3B) C(2) C(1) 111(1) 1_555 1_555 1_555 yes
O(3A) C(2) C(1) 112(1) 1_555 1_555 1_555 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(1) Pt(1) 2.9892(9) 1_555 2_756 yes
Pt(1) Pt(1) 3.2735(9) 1_555 7_656 yes
Pt(1) O(1) 2.032(8) 1_555 1_555 yes
Pt(1) O(2) 2.044(8) 1_555 1_555 yes
Pt(1) N(1) 2.006(10) 1_555 1_555 yes
Pt(1) N(2) 2.012(9) 1_555 1_555 yes
Si(1) F(1) 1.52(1) 1_555 1_555 yes
Si(1) F(1) 1.52(1) 1_555 2_755 yes
Si(1) F(2) 1.56(1) 1_555 1_555 yes
Si(1) F(2) 1.56(1) 1_555 2_755 yes
Si(1) F(3) 1.46(1) 1_555 1_555 yes
Si(1) F(3) 1.46(1) 1_555 2_755 yes
O(1) C(1) 1.22(1) 1_555 1_555 yes
O(2) C(1) 1.26(1) 1_555 2_756 yes
O(3B) C(2) 1.39(2) 1_555 1_555 yes
O(3A) C(2) 1.42(2) 1_555 1_555 yes
C(1) C(2) 1.52(2) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F(1) O(5) 2.85(2) 1_555 8_453 no
F(1) N(1) 3.16(2) 1_555 2_755 no
F(1) N(2) 3.19(2) 1_555 1_554 no
F(2) O(5) 2.71(2) 1_555 1_554 no
F(2) O(5) 3.06(3) 1_555 7_757 no
F(2) N(1) 3.16(2) 1_555 2_755 no
F(3) N(2) 2.84(1) 1_555 4_564 no
F(3) N(1) 3.20(2) 1_555 1_555 no
O(1) N(1) 3.16(1) 1_555 7_656 no
O(1) O(4) 3.29(1) 1_555 8_555 no
O(2) N(2) 3.16(1) 1_555 7_656 no
O(3B) O(4) 2.67(2) 1_555 6_646 no
O(3A) O(4) 2.80(2) 1_555 5_546 no
O(3A) O(4) 3.11(3) 1_555 8_555 no
O(3A) N(1) 3.19(2) 1_555 7_656 no
O(3A) O(5) 3.27(3) 1_555 2_757 no
O(4) O(4) 2.88(3) 1_555 2_655 no
O(4) N(1) 3.08(2) 1_555 2_655 no
O(4) O(5) 3.16(2) 1_555 6_656 no
O(4) N(2) 3.29(2) 1_555 2_655 no
O(5) N(2) 3.02(2) 1_555 8_555 no
