#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/68/4116866.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_4116866
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         'C2 H16 N4 O3 Pt2, Si F6'
_chemical_formula_sum            'C2 H16 F6 N4 O3 Pt2 Si'
_chemical_formula_weight         676.43
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.819(2)
_cell_length_b                   10.487(2)
_cell_length_c                   9.253(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      34.66
_cell_measurement_theta_min      31.30
_cell_volume                     1243.9(4)
_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    SAPI91
_diffrn_ambient_temperature      296.0
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       θ/2θ
_diffrn_orient_matrix_UB_11      -0.06215
_diffrn_orient_matrix_UB_12      0.00531
_diffrn_orient_matrix_UB_13      0.06505
_diffrn_orient_matrix_UB_21      -0.04671
_diffrn_orient_matrix_UB_22      0.00594
_diffrn_orient_matrix_UB_23      -0.08629
_diffrn_orient_matrix_UB_31      -0.00640
_diffrn_orient_matrix_UB_32      -0.09502
_diffrn_orient_matrix_UB_33      -0.00176
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2089
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0.07
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.647
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2140
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'psi-scans (North's method)'
_exptl_crystal_colour            'greenish-yellow plate'
_exptl_crystal_density_diffrn    3.6119
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216.00
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         4.76
_refine_diff_density_min         -6.88
_refine_ls_abs_structure_details
;
none
;
_refine_ls_extinction_coef       2.2(3)
_refine_ls_extinction_method     Zachariasen_type_2_gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.850
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_obs          0.0612
_refine_ls_shift/esd_max         0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma_w=1/\s^2^(F)+0.000169F^2^
_refine_ls_wR_factor_all         0.0585
_refine_ls_wR_factor_obs         0.0552
_reflns_number_observed          1003
_reflns_number_total             2089
_reflns_observed_criterion       I_>_2.0_sigma(I)
_cod_data_source_file            ja980055p_2.cif
_cod_data_source_block           complex6
_cod_original_formula_sum        'C2 F6 H16 N4 O3 Pt2 Si1'
_cod_database_code               4116866
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2+x,1/2-y,1/2-z
'   -x,1/2+y,   -z'
'1/2-x,   -y,1/2+z'
'   -x,   -y,   -z'
1/2-x,1/2+y,1/2+z
'   +x,1/2-y,   +z'
'1/2+x,   +y,1/2-z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt(1) 0.0194(3) 0.0149(3) 0.0096(3) -0.0008(8) 0.0011(9) -0.0003(4)
Si(1) 0.020(5) 0.018(5) 0.011(5) 0.0000 0.000(5) 0.0000
F(1) 0.025(10) 0.03(1) 0.01(1) 0.0000 0.006(10) 0.0000
F(2) 0.13(2) 0.16(3) 0.03(1) -0.13(2) 0.04(1) -0.03(2)
F(3) 0.03(1) 0.04(1) 0.00(1) 0.0000 0.01(1) 0.0000
F(4) 0.13(2) 0.14(2) 0.04(1) -0.11(2) 0.02(2) -0.03(2)
O(1) 0.03(1) 0.02(1) 0.01(1) 0.0000 -0.01(1) 0.0000
O(2) 0.020(7) 0.017(8) 0.015(9) -0.001(7) 0.011(8) 0.006(8)
N(1) 0.03(1) 0.04(1) 0.03(1) 0.01(1) 0.01(1) 0.02(1)
N(2) 0.02(1) 0.02(1) 0.03(1) 0.002(9) 0.01(1) 0.01(1)
C(1) 0.02(2) 0.02(2) 0.02(2) 0.0000 0.01(2) 0.0000
C(2) 0.05(3) 0.04(3) 0.02(3) 0.0000 0.03(2) 0.0000
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) 0.5014(1) -0.10125(7) 0.36762(8) 0.0146(2) Uani d . 1.0 .
Si(1) 0.6615(8) 0.2500 0.064(1) 0.016(2) Uani d . 0.5 S
F(1) 0.714(1) 0.2500 -0.099(2) 0.022(6) Uani d . 0.5 S
F(2) 0.583(2) 0.136(2) 0.019(2) 0.111(10) Uani d . 1.0 .
F(3) 0.612(2) 0.2500 0.231(2) 0.028(6) Uani d . 0.5 S
F(4) 0.745(2) 0.360(2) 0.113(2) 0.104(9) Uani d . 1.0 .
O(1) 0.548(2) -0.2500 0.492(3) 0.019(6) Uani d . 0.5 S
O(2) 0.348(1) -0.143(1) 0.419(2) 0.017(4) Uani d . 1.0 .
N(1) 0.444(2) 0.038(2) 0.239(3) 0.033(6) Uani d . 1.0 .
N(2) 0.649(2) -0.042(2) 0.330(3) 0.025(6) Uani d . 1.0 .
C(1) 0.306(3) -0.2500 0.434(4) 0.021(9) Uani d . 0.5 S
C(2) 0.195(3) -0.2500 0.480(5) 0.04(1) Uani d . 0.5 S
H(1) 0.3766 0.0359 0.2407 0.0261 Uiso calc N(1) 1.0 .
H(2) 0.4658 0.1118 0.2708 0.0314 Uiso calc N(1) 1.0 .
H(3) 0.4664 0.0267 0.1514 0.0314 Uiso calc N(1) 1.0 .
H(4) 0.6749 -0.0099 0.4094 0.0318 Uiso calc N(2) 1.0 .
H(5) 0.6486 0.0164 0.2632 0.0261 Uiso calc N(2) 1.0 .
H(6) 0.6868 -0.1060 0.3024 0.0447 Uiso calc N(2) 1.0 .
H(7) 0.1916 -0.2500 0.5823 0.0428 Uiso calc C(2) 0.5 .
H(8) 0.1618 -0.1753 0.4447 0.0429 Uiso calc C(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
-1 0 -1
0 -4 0
0 -1 -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) 130.92(3) 7_545 1_555 5_656 yes
Pt(1) Pt(1) O(1) 39.7(5) 7_545 1_555 1_555 yes
Pt(1) Pt(1) O(2) 77.7(4) 7_545 1_555 1_555 yes
Pt(1) Pt(1) N(1) 136.4(7) 7_545 1_555 1_555 yes
Pt(1) Pt(1) N(2) 108.0(6) 7_545 1_555 1_555 yes
O(1) Pt(1) O(2) 89.3(8) 1_555 1_555 1_555 yes
O(1) Pt(1) N(1) 175.3(8) 1_555 1_555 1_555 yes
O(1) Pt(1) N(2) 93.2(9) 1_555 1_555 1_555 yes
O(2) Pt(1) N(1) 86.9(8) 1_555 1_555 1_555 yes
O(2) Pt(1) N(2) 173.5(7) 1_555 1_555 1_555 yes
N(1) Pt(1) N(2) 90.8(9) 1_555 1_555 1_555 yes
F(1) Si(1) F(2) 91.2(10) 1_555 1_555 1_555 yes
F(1) Si(1) F(2) 91.3(10) 1_555 1_555 7_555 yes
F(1) Si(1) F(3) 177(1) 1_555 1_555 1_555 yes
F(1) Si(1) F(4) 89.1(9) 1_555 1_555 1_555 yes
F(1) Si(1) F(4) 89.1(9) 1_555 1_555 7_555 yes
F(2) Si(1) F(2) 95(2) 1_555 1_555 7_555 yes
F(2) Si(1) F(3) 90.2(9) 1_555 1_555 1_555 yes
F(2) Si(1) F(4) 177(1) 1_555 1_555 1_555 yes
F(2) Si(1) F(4) 87(1) 1_555 1_555 7_555 yes
F(2) Si(1) F(3) 90.2(9) 7_555 1_555 1_555 yes
F(2) Si(1) F(4) 87(1) 7_555 1_555 1_555 yes
F(2) Si(1) F(4) 177(1) 7_555 1_555 7_555 yes
F(3) Si(1) F(4) 89.4(10) 1_555 1_555 1_555 yes
F(3) Si(1) F(4) 89.4(10) 1_555 1_555 7_555 yes
F(4) Si(1) F(4) 89(1) 1_555 1_555 7_555 yes
Pt(1) O(1) Pt(1) 100(1) 1_555 1_555 7_545 yes
Pt(1) O(2) C(1) 128(1) 1_555 1_555 1_555 yes
O(2) C(1) O(2) 127(3) 1_555 1_555 7_545 yes
O(2) C(1) C(2) 116(1) 1_555 1_555 1_555 yes
O(2) C(1) C(2) 116(1) 7_545 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) 3.120(2) 1_555 7_545 yes
Pt(1) Pt(1) 3.242(2) 1_555 5_656 no
Pt(1) O(1) 2.03(2) 1_555 1_555 yes
Pt(1) O(2) 2.06(1) 1_555 1_555 yes
Pt(1) N(1) 2.02(2) 1_555 1_555 yes
Pt(1) N(2) 2.02(2) 1_555 1_555 yes
Si(1) F(1) 1.65(2) 1_555 1_555 yes
Si(1) F(2) 1.62(2) 1_555 1_555 yes
Si(1) F(2) 1.62(2) 1_555 7_555 yes
Si(1) F(3) 1.67(2) 1_555 1_555 yes
Si(1) F(4) 1.64(2) 1_555 1_555 yes
Si(1) F(4) 1.64(2) 1_555 7_555 yes
O(2) C(1) 1.25(2) 1_555 1_555 yes
C(1) C(2) 1.49(5) 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) N(2) 2.88(2) 1_555 4_654 no
F(1) N(2) 2.88(2) 1_555 6_654 no
F(2) N(1) 2.89(3) 1_555 1_555 no
F(2) N(1) 3.03(3) 1_555 5_655 no
F(3) N(1) 3.09(3) 1_555 1_555 no
F(3) N(1) 3.09(3) 1_555 7_555 no
F(3) N(2) 3.23(2) 1_555 1_555 no
F(3) N(2) 3.23(2) 1_555 7_555 no
F(4) N(2) 3.03(3) 1_555 7_555 no
F(4) N(1) 3.09(3) 1_555 2_555 no
F(4) N(2) 3.12(3) 1_555 6_654 no
O(1) N(1) 3.34(3) 1_555 5_656 no
O(2) N(2) 3.02(3) 1_555 5_656 no
