#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:19:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179407 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/04/4330405.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_4330405
loop_
_publ_author_name
'Hiroaki Iguchi'
'Shinya Takaishi'
'Brian K. Breedlove'
'Masahiro Yamashita'
'Hiroyuki Matsuzaki'
'Hiroshi Okamoto'
_publ_section_title
;
 Controlling the Electronic States and Physical Properties of MMX-Type
 Diplatinum-Iodide Chain Complexes via Binary Countercations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9967
_journal_page_last               9977
_journal_paper_doi               10.1021/ic301469u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C3 H27 Cl I N2 O24 P8 Pt2 Rb2'
_chemical_formula_weight         1446.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           104
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2n'
_symmetry_space_group_name_H-M   'P 4 n c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5401(16)
_cell_length_b                   13.5401(16)
_cell_length_c                   17.555(3)
_cell_measurement_temperature    250(2)
_cell_volume                     3218.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART 1000'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36166
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    13.217
_exptl_absorpt_correction_T_max  0.523752
_exptl_absorpt_correction_T_min  0.425366
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, (Bruker)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.929
_exptl_crystal_description       prism
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.142(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4721
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0163P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                3037
_reflns_number_total             4721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301469u_si_001_07.cif
_cod_data_source_block           Rb3_4H2O
_cod_database_code               4330405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.5000 0.5000 0.15041(8) 0.0305(3) Uani 1 4 d S
Pt1 Pt 0.5000 0.5000 0.32241(3) 0.01486(19) Uani 1 4 d S
Pt2 Pt 0.5000 0.5000 0.48661(4) 0.01451(17) Uani 1 4 d S
I2 I 0.5000 0.5000 0.67666(7) 0.0304(3) Uani 1 4 d S
Pt3 Pt 0.5000 0.5000 0.83705(3) 0.01606(18) Uani 1 4 d S
Pt4 Pt 0.5000 0.5000 0.99358(4) 0.01585(15) Uani 1 4 d S
P1 P 0.6568(2) 0.42830(19) 0.32028(15) 0.0196(5) Uani 1 1 d .
P2 P 0.63661(18) 0.39673(18) 0.48715(17) 0.0193(5) Uani 1 1 d .
P3 P 0.6283(2) 0.3843(2) 0.83481(13) 0.0216(5) Uani 1 1 d .
P4 P 0.65074(19) 0.41455(19) 0.99891(18) 0.0242(6) Uani 1 1 d .
O1 O 0.6611(6) 0.3271(6) 0.2760(4) 0.0318(15) Uani 1 1 d .
O2 O 0.7419(5) 0.4896(6) 0.2906(3) 0.0300(15) Uani 1 1 d .
O3 O 0.6910(5) 0.3979(5) 0.4050(4) 0.0325(17) Uani 1 1 d .
O4 O 0.6192(5) 0.2902(5) 0.5085(4) 0.0251(16) Uani 1 1 d .
O5 O 0.7236(5) 0.4343(6) 0.5409(4) 0.0300(17) Uani 1 1 d .
O6 O 0.6015(5) 0.2804(5) 0.8116(4) 0.0285(17) Uani 1 1 d .
O7 O 0.7179(5) 0.4171(5) 0.7833(4) 0.0256(17) Uani 1 1 d .
O8 O 0.6808(5) 0.3744(6) 0.9165(4) 0.041(2) Uani 1 1 d .
O9 O 0.6444(6) 0.3175(6) 1.0464(4) 0.042(2) Uani 1 1 d .
O10 O 0.7380(5) 0.4724(6) 1.0277(4) 0.037(2) Uani 1 1 d .
Rb1 Rb 0.71302(5) 0.26952(5) 0.65894(8) 0.02966(16) Uani 1 1 d .
O11 O 0.5558(5) 0.1215(4) 0.6390(5) 0.067(3) Uani 1 1 d .
O12 O 0.9313(4) 0.3467(3) 0.6591(5) 0.0383(12) Uani 1 1 d .
Cl1 Cl 0.9572(5) 0.4810(5) 0.8125(3) 0.072(2) Uani 0.50 1 d P
N1 N 0.8873(5) 0.6457(5) 0.8969(6) 0.037(2) Uani 1 1 d .
C1 C 0.9461(12) 0.5732(10) 0.9398(7) 0.090(5) Uani 1 1 d .
C2 C 1.0000 0.5000 0.9060(16) 0.077(5) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
Pt4 I1 Pt1 180.0 1_554 .
P1 Pt1 P1 178.16(14) 4_565 3_655
P1 Pt1 P1 89.985(2) 4_565 .
P1 Pt1 P1 89.985(3) 3_655 .
P1 Pt1 P1 89.985(3) 4_565 2_665
P1 Pt1 P1 89.985(2) 3_655 2_665
P1 Pt1 P1 178.16(14) . 2_665
P1 Pt1 Pt2 90.92(7) 4_565 .
P1 Pt1 Pt2 90.92(7) 3_655 .
P1 Pt1 Pt2 90.92(7) . .
P1 Pt1 Pt2 90.92(7) 2_665 .
P1 Pt1 I1 89.08(7) 4_565 .
P1 Pt1 I1 89.08(7) 3_655 .
P1 Pt1 I1 89.08(7) . .
P1 Pt1 I1 89.08(7) 2_665 .
Pt2 Pt1 I1 180.0 . .
P2 Pt2 P2 179.53(15) 4_565 3_655
P2 Pt2 P2 89.999(1) 4_565 .
P2 Pt2 P2 89.999(1) 3_655 .
P2 Pt2 P2 89.999(1) 4_565 2_665
P2 Pt2 P2 89.999(1) 3_655 2_665
P2 Pt2 P2 179.53(15) . 2_665
P2 Pt2 Pt1 90.23(7) 4_565 .
P2 Pt2 Pt1 90.23(7) 3_655 .
P2 Pt2 Pt1 90.23(7) . .
P2 Pt2 Pt1 90.23(7) 2_665 .
Pt3 I2 Rb1 94.187(18) . 4_565
Pt3 I2 Rb1 94.187(18) . 3_655
Rb1 I2 Rb1 171.63(4) 4_565 3_655
Pt3 I2 Rb1 94.187(18) . 2_665
Rb1 I2 Rb1 89.695(3) 4_565 2_665
Rb1 I2 Rb1 89.695(3) 3_655 2_665
Pt3 I2 Rb1 94.187(18) . .
Rb1 I2 Rb1 89.695(3) 4_565 .
Rb1 I2 Rb1 89.695(3) 3_655 .
Rb1 I2 Rb1 171.63(4) 2_665 .
P3 Pt3 P3 178.08(12) 4_565 3_655
P3 Pt3 P3 89.984(3) 4_565 2_665
P3 Pt3 P3 89.984(2) 3_655 2_665
P3 Pt3 P3 89.984(2) 4_565 .
P3 Pt3 P3 89.984(3) 3_655 .
P3 Pt3 P3 178.08(12) 2_665 .
P3 Pt3 Pt4 90.96(6) 4_565 .
P3 Pt3 Pt4 90.96(6) 3_655 .
P3 Pt3 Pt4 90.96(6) 2_665 .
P3 Pt3 Pt4 90.96(6) . .
P3 Pt3 I2 89.04(6) 4_565 .
P3 Pt3 I2 89.04(6) 3_655 .
P3 Pt3 I2 89.04(6) 2_665 .
P3 Pt3 I2 89.04(6) . .
Pt4 Pt3 I2 180.0 . .
P4 Pt4 P4 175.43(16) 3_655 4_565
P4 Pt4 P4 89.909(7) 3_655 .
P4 Pt4 P4 89.909(7) 4_565 .
P4 Pt4 P4 89.909(7) 3_655 2_665
P4 Pt4 P4 89.909(7) 4_565 2_665
P4 Pt4 P4 175.43(16) . 2_665
P4 Pt4 Pt3 92.28(8) 3_655 .
P4 Pt4 Pt3 92.28(8) 4_565 .
P4 Pt4 Pt3 92.28(8) . .
P4 Pt4 Pt3 92.28(8) 2_665 .
P4 Pt4 I1 87.72(8) 3_655 1_556
P4 Pt4 I1 87.72(8) 4_565 1_556
P4 Pt4 I1 87.72(8) . 1_556
P4 Pt4 I1 87.72(8) 2_665 1_556
Pt3 Pt4 I1 180.0 . 1_556
O2 P1 O1 106.2(4) . .
O2 P1 O3 103.8(4) . .
O1 P1 O3 102.8(4) . .
O2 P1 Pt1 118.0(3) . .
O1 P1 Pt1 113.8(3) . .
O3 P1 Pt1 110.7(3) . .
O4 P2 O5 105.9(4) . .
O4 P2 O3 107.5(4) . .
O5 P2 O3 100.8(4) . .
O4 P2 Pt2 116.9(3) . .
O5 P2 Pt2 113.6(3) . .
O3 P2 Pt2 110.7(3) . .
O4 P2 Rb1 51.9(3) . .
O5 P2 Rb1 56.5(3) . .
O3 P2 Rb1 128.0(3) . .
Pt2 P2 Rb1 121.18(10) . .
O6 P3 O7 107.0(4) . .
O6 P3 O8 105.6(4) . .
O7 P3 O8 101.2(4) . .
O6 P3 Pt3 116.8(3) . .
O7 P3 Pt3 113.1(3) . .
O8 P3 Pt3 111.7(3) . .
O6 P3 Rb1 56.6(3) . .
O7 P3 Rb1 52.5(3) . .
O8 P3 Rb1 125.6(3) . .
Pt3 P3 Rb1 122.27(9) . .
O10 P4 O9 107.6(5) . .
O10 P4 O8 106.3(4) . .
O9 P4 O8 102.2(4) . .
O10 P4 Pt4 116.1(3) . .
O9 P4 Pt4 112.9(3) . .
O8 P4 Pt4 110.7(3) . .
P1 O1 Rb1 144.5(4) . 7_544
P1 O3 P2 133.9(4) . .
P2 O4 Rb1 104.3(3) . .
P2 O5 Rb1 97.7(3) . .
P3 O6 Rb1 99.3(3) . .
P3 O7 Rb1 102.5(3) . .
P4 O8 P3 131.8(4) . .
P4 O9 Rb1 136.7(5) . 7_545
O4 Rb1 O11 69.3(2) . .
O4 Rb1 O7 127.38(18) . .
O11 Rb1 O7 124.3(2) . .
O4 Rb1 O1 153.52(19) . 7_545
O11 Rb1 O1 97.0(2) . 7_545
O7 Rb1 O1 79.1(2) . 7_545
O4 Rb1 O9 70.3(2) . 7_544
O11 Rb1 O9 82.9(2) . 7_544
O7 Rb1 O9 150.1(2) . 7_544
O1 Rb1 O9 86.00(14) 7_545 7_544
O4 Rb1 O5 48.75(19) . .
O11 Rb1 O5 116.8(2) . .
O7 Rb1 O5 90.38(14) . .
O1 Rb1 O5 144.1(2) 7_545 .
O9 Rb1 O5 86.7(2) 7_544 .
O4 Rb1 O6 124.38(13) . .
O11 Rb1 O6 77.4(2) . .
O7 Rb1 O6 48.46(18) . .
O1 Rb1 O6 71.04(19) 7_545 .
O9 Rb1 O6 147.3(2) 7_544 .
O5 Rb1 O6 125.43(18) . .
O4 Rb1 O12 112.1(2) . .
O11 Rb1 O12 155.31(16) . .
O7 Rb1 O12 75.7(2) . .
O1 Rb1 O12 70.9(2) 7_545 .
O9 Rb1 O12 75.0(2) 7_544 .
O5 Rb1 O12 73.28(18) . .
O6 Rb1 O12 116.5(2) . .
O4 Rb1 P2 23.80(13) . .
O11 Rb1 P2 91.03(16) . .
O7 Rb1 P2 107.42(15) . .
O1 Rb1 P2 164.24(15) 7_545 .
O9 Rb1 P2 81.56(15) 7_544 .
O5 Rb1 P2 25.80(13) . .
O6 Rb1 P2 124.17(14) . .
O12 Rb1 P2 96.39(15) . .
O4 Rb1 P3 125.73(14) . .
O11 Rb1 P3 99.42(18) . .
O7 Rb1 P3 25.02(14) . .
O1 Rb1 P3 77.73(14) 7_545 .
O9 Rb1 P3 163.72(15) 7_544 .
O5 Rb1 P3 106.20(15) . .
O6 Rb1 P3 24.13(13) . .
O12 Rb1 P3 98.87(16) . .
P2 Rb1 P3 114.38(4) . .
O4 Rb1 I2 72.77(13) . .
O11 Rb1 I2 91.02(12) . .
O7 Rb1 I2 57.79(14) . .
O1 Rb1 I2 131.73(14) 7_545 .
O9 Rb1 I2 142.27(15) 7_544 .
O5 Rb1 I2 62.96(14) . .
O6 Rb1 I2 64.51(12) . .
O12 Rb1 I2 113.19(9) . .
P2 Rb1 I2 61.27(5) . .
P3 Rb1 I2 54.01(4) . .
Cl1 Cl1 C2 68.9(4) 2_765 .
C2 C1 N1 123.4(14) . .
C1 C2 C1 129(2) . 2_765
C1 C2 Cl1 118.4(11) . 2_765
C1 C2 Cl1 109.5(10) 2_765 2_765
C1 C2 Cl1 109.5(10) . .
C1 C2 Cl1 118.4(11) 2_765 .
Cl1 C2 Cl1 42.3(8) 2_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Pt4 2.7532(16) 1_554
I1 Pt1 3.0194(15) .
Pt1 P1 2.334(3) 4_565
Pt1 P1 2.334(3) 3_655
Pt1 P1 2.334(3) .
Pt1 P1 2.334(3) 2_665
Pt1 Pt2 2.8825(10) .
Pt2 P2 2.319(3) 4_565
Pt2 P2 2.319(3) 3_655
Pt2 P2 2.319(2) .
Pt2 P2 2.319(2) 2_665
I2 Pt3 2.8155(16) .
I2 Rb1 4.2608(8) 4_565
I2 Rb1 4.2608(8) 3_655
I2 Rb1 4.2608(8) 2_665
I2 Rb1 4.2608(8) .
Pt3 P3 2.339(3) 4_565
Pt3 P3 2.339(3) 3_655
Pt3 P3 2.339(3) 2_665
Pt3 P3 2.339(3) .
Pt3 Pt4 2.7479(10) .
Pt4 P4 2.348(3) 3_655
Pt4 P4 2.348(3) 4_565
Pt4 P4 2.348(3) .
Pt4 P4 2.348(3) 2_665
Pt4 I1 2.7532(16) 1_556
P1 O2 1.513(7) .
P1 O1 1.576(7) .
P1 O3 1.611(8) .
P2 O4 1.509(7) .
P2 O5 1.592(7) .
P2 O3 1.620(8) .
P2 Rb1 3.624(3) .
P3 O6 1.508(7) .
P3 O7 1.577(7) .
P3 O8 1.606(8) .
P3 Rb1 3.642(3) .
P4 O10 1.505(8) .
P4 O9 1.559(8) .
P4 O8 1.598(8) .
O1 Rb1 2.961(6) 7_544
O4 Rb1 2.944(7) .
O5 Rb1 3.049(7) .
O6 Rb1 3.080(7) .
O7 Rb1 2.960(7) .
O9 Rb1 2.962(7) 7_545
Rb1 O11 2.944(6) .
Rb1 O1 2.961(6) 7_545
Rb1 O9 2.962(7) 7_544
Rb1 O12 3.135(5) .
Cl1 Cl1 1.269(14) 2_765
Cl1 C2 1.76(3) .
N1 C1 1.471(13) .
C1 C2 1.367(16) .
C2 C1 1.367(16) 2_765
C2 Cl1 1.76(3) 2_765
