#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/66/4336637.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_4336637
loop_
_publ_author_name
'Zulema Arcís-Castillo'
'Francisco J. Muñoz-Lara'
'M. Carmen Muñoz'
'Daniel Aravena'
'Ana B. Gaspar'
'Juan F. Sánchez-Royo'
'Eliseo Ruiz'
'Masaaki Ohba'
'Ryotaro Matsuda'
'Susumu Kitagawa'
'José A. Real'
_publ_section_title
;
 Reversible Chemisorption of Sulfur Dioxide in a Spin Crossover Porous
 Coordination Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12777
_journal_page_last               12783
_journal_paper_doi               10.1021/ic4020477
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C8 H8 Fe N6 O0.5 Pt S0.25'
_chemical_formula_weight         455.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   none
_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            1
_cell_length_a                   7.1620(2)
_cell_length_b                   7.1620(2)
_cell_length_c                   6.7490(4)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     346.18(2)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1985
_diffrn_reflns_theta_full        32.15
_diffrn_reflns_theta_max         32.15
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    11.166
_exptl_absorpt_correction_T_max  0.6636
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical absorption correction:XABS2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         394
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²+0.0635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                392
_reflns_number_total             394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4020477_si_001.cif
_cod_data_source_block           1@SO2
_cod_original_formula_sum        'C8 H8 Fe N6 O0.50 Pt S0.25'
_cod_database_code               4336637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-y, -x, -z'
'y, x, -z'
'y, -x, z'
'-y, x, z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'y, x, z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -z'
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
Pt Pt 0.0000 0.0000 0.0000 0.00636(5) Uani 1 16 d SD
Fe Fe 0.5000 0.5000 0.0000 0.00432(17) Uani 1 16 d S
N1 N 0.5000 0.5000 0.2940(6) 0.0075(8) Uani 1 8 d S
N2 N 0.3100(3) 0.3100(3) 0.0000 0.0082(6) Uani 1 4 d S
C1 C 0.3399(6) 0.5000 0.3960(7) 0.0101(10) Uani 0.50 2 d SP
C2 C 0.1962(3) 0.1962(3) 0.0000 0.0051(6) Uani 1 4 d S
O O 0.0000 0.1698(8) 0.5000 0.068(10) Uiso 0.13 4 d SPD
S S 0.0000 0.0000 0.3830(6) 0.149(11) Uiso 0.13 8 d SPD
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.00400(6) 0.00400(6) 0.01110(11) 0.000 0.000 0.000
Fe 0.0037(2) 0.0037(2) 0.0056(4) 0.000 0.000 0.000
N1 0.0069(9) 0.0069(9) 0.0086(16) 0.000 0.000 0.000
N2 0.0087(7) 0.0087(7) 0.0071(11) 0.000 0.000 -0.0023(10)
C1 0.0089(17) 0.0123(18) 0.0091(19) 0.000 -0.0004(17) 0.000
C2 0.0042(7) 0.0042(7) 0.0070(12) 0.000 0.000 0.0040(10)
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'
H H 0.0000 0.0000 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
C2 Pt C2 180.00(9) . 9
C2 Pt C2 90.0 . 11
C2 Pt C2 90.0 9 11
C2 Pt C2 90.0 . 3
C2 Pt C2 90.0 9 3
C2 Pt C2 180.00(9) 11 3
C2 Pt S 90.0 . 9
C2 Pt S 90.0 9 9
C2 Pt S 90.0 11 9
C2 Pt S 90.0 3 9
C2 Pt S 90.0 . .
C2 Pt S 90.0 9 .
C2 Pt S 90.0 11 .
C2 Pt S 90.0 3 .
S Pt S 180.0 9 .
N1 Fe N1 180.0 9_665 .
N2 Fe N1 90.0 . 9_665
N2 Fe N1 90.0 9_665 9_665
N2 Fe N1 90.0 11_655 9_665
N2 Fe N1 90.0 3_565 9_665
N2 Fe N1 90.0 . .
N2 Fe N1 90.0 9_665 .
N2 Fe N1 90.0 11_655 .
N2 Fe N1 90.0 3_565 .
N2 Fe N2 180.0 . 9_665
N2 Fe N2 90.0 . 11_655
N2 Fe N2 90.0 9_665 11_655
N2 Fe N2 90.0 . 3_565
N2 Fe N2 90.0 9_665 3_565
N2 Fe N2 180.0 11_655 3_565
C1 N1 C1 74.6(2) 14_665 2_665
C1 N1 C1 118.0(5) 14_665 13
C1 N1 C1 74.6(2) 2_665 13
C1 N1 C1 74.6(2) 14_665 .
C1 N1 C1 118.0(5) 2_665 .
C1 N1 C1 74.6(2) 13 .
C1 N1 Fe 121.0(2) 14_665 .
C1 N1 Fe 121.0(2) 2_665 .
C1 N1 Fe 121.0(2) 13 .
C1 N1 Fe 121.0(2) . .
C2 N2 Fe 180.0 . .
N1 C1 C1 121.0(2) . 10_556
N1 C1 C1 52.69(11) . 14_665
C1 C1 C1 90.0 10_556 14_665
N1 C1 C1 52.69(11) . 13
C1 C1 C1 90.0 10_556 13
C1 C1 C1 90.000(2) 14_665 13
N2 C2 Pt 180.0 . .
S O S 66.0(4) . 9_556
S O O 53.63(10) . 5_556
S O O 53.63(10) 9_556 5_556
S O O 53.63(10) . 13
S O O 53.63(10) 9_556 13
O O O 90.0 5_556 13
O S O 72.74(19) 13 .
O S O 114.0(4) 13 5_556
O S O 72.74(19) . 5_556
O S O 72.74(19) 13 9_556
O S O 114.0(4) . 9_556
O S O 72.74(19) 5_556 9_556
O S S 57.0(2) 13 9_556
O S S 57.0(2) . 9_556
O S S 57.0(2) 5_556 9_556
O S S 57.0(2) 9_556 9_556
O S Pt 123.0(2) 13 .
O S Pt 123.0(2) . .
O S Pt 123.0(2) 5_556 .
O S Pt 123.0(2) 9_556 .
S S Pt 180.0 9_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt C2 1.987(3) .
Pt C2 1.987(3) 9
Pt C2 1.987(3) 11
Pt C2 1.987(3) 3
Pt S 2.585(4) 9
Pt S 2.585(4) .
Fe N1 1.984(4) 9_665
Fe N1 1.984(4) .
Fe N2 1.924(3) .
Fe N2 1.924(3) 9_665
Fe N2 1.924(3) 11_655
Fe N2 1.924(3) 3_565
N1 C1 1.337(5) 14_665
N1 C1 1.337(5) 2_665
N1 C1 1.337(5) 13
N1 C1 1.337(5) .
N2 C2 1.153(4) .
C1 C1 1.404(9) 10_556
C1 C1 1.621(6) 14_665
C1 C1 1.621(6) 13
O S 1.450(5) .
O S 1.450(5) 9_556
O O 1.719(8) 5_556
O O 1.719(8) 13
S O 1.450(5) 13
S O 1.450(5) 5_556
S O 1.450(5) 9_556
S S 1.579(9) 9_556
