#------------------------------------------------------------------------------
#$Date: 2019-06-13 12:01:32 +0300 (Thu, 13 Jun 2019) $
#$Revision: 215926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551397.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_1551397
loop_
_publ_author_name
'Shun Sakaida'
'Kazuya Otsubo'
'Osami Sakata'
'Chulho Song'
'Akihiko Fujiwara'
'Masaki Takata'
'Hiroshi Kitagawa'
_publ_section_title
;
 Crystalline coordination framework endowed with dynamic gate-opening
 behaviour by being downsized to a thin film
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              377
_journal_page_last               383
_journal_paper_doi               10.1038/nchem.2469
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C14 H10 Fe N6 Pt'
_chemical_formula_sum            'C14 H10 Fe N6 Pt'
_chemical_formula_weight         513.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.5075(8)
_cell_length_b                   15.2605(16)
_cell_length_c                   7.4436(8)
_cell_measurement_reflns_used    4720
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.67
_cell_volume                     852.80(16)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'CrystalStructure 3.8.0'
_computing_publication_material  'CrystalStructure 3.8.0'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Giacovazzo, 2005)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4737
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.669
_diffrn_source                   'rotating anode with a mirror focusing unit'
_exptl_absorpt_coefficient_mu    9.047
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00072(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0072
_refine_ls_R_factor_gt           0.0072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0109P)²+0.4171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0173
_refine_ls_wR_factor_ref         0.0173
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                587
_reflns_number_total             587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2469-s2.cif
_cod_data_source_block           Fe(py)2[Pt(CN)4]
_cod_database_code               1551397
_shelx_estimated_absorpt_t_min   0.265
_shelx_estimated_absorpt_t_max   0.660
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, z'
'x, -y, z'
'-x, -y, z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'x, -y, -z'
'-x, y, -z'
'x, y, -z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.0000 1.0000 1.0000 0.01896(5) Uani 1 8 d S T P . .
Fe1 Fe 0.5000 1.0000 0.5000 0.02085(9) Uani 1 8 d S T P . .
N1 N 0.7027(2) 1.0000 0.7048(2) 0.0323(3) Uani 1 2 d S T P . .
N2 N 0.5000 0.85522(14) 0.5000 0.0353(4) Uani 1 4 d S T P . .
C1 C 0.8116(2) 1.0000 0.8123(2) 0.0253(3) Uani 1 2 d S T P . .
C2 C 0.5000 0.81008(14) 0.3477(3) 0.0534(5) Uani 1 2 d S T P . .
H1 H 0.5000 0.8406 0.2396 0.064 Uiso 1 2 calc R U P . .
C3 C 0.5000 0.71877(16) 0.3433(5) 0.0700(8) Uani 1 2 d S T P . .
H2 H 0.5000 0.6893 0.2339 0.084 Uiso 1 2 calc R U P . .
C4 C 0.5000 0.6731(2) 0.5000 0.0671(11) Uani 1 4 d S T P . .
H3 H 0.5000 0.6122 0.5000 0.081 Uiso 1 4 calc R U P . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(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
C1 Pt1 C1 90.70(9) 9_777 10_577
C1 Pt1 C1 89.30(9) 9_777 2_755
C1 Pt1 C1 180.0 10_577 2_755
C1 Pt1 C1 180.00(9) 9_777 .
C1 Pt1 C1 89.30(9) 10_577 .
C1 Pt1 C1 90.70(9) 2_755 .
N1 Fe1 N1 180.0 . 9_676
N1 Fe1 N1 90.08(8) . 10_576
N1 Fe1 N1 89.92(8) 9_676 10_576
N1 Fe1 N1 89.92(8) . 2_655
N1 Fe1 N1 90.08(8) 9_676 2_655
N1 Fe1 N1 180.0 10_576 2_655
N1 Fe1 N2 90.0 . .
N1 Fe1 N2 90.0 9_676 .
N1 Fe1 N2 90.0 10_576 .
N1 Fe1 N2 90.0 2_655 .
N1 Fe1 N2 90.0 . 9_676
N1 Fe1 N2 90.0 9_676 9_676
N1 Fe1 N2 90.0 10_576 9_676
N1 Fe1 N2 90.0 2_655 9_676
N2 Fe1 N2 180.0 . 9_676
C1 N1 Fe1 179.37(16) . .
C2 N2 C2 117.4(3) 11_656 .
C2 N2 Fe1 121.29(13) 11_656 .
C2 N2 Fe1 121.29(13) . .
N1 C1 Pt1 179.75(16) . .
N2 C2 C3 122.7(3) . .
N2 C2 H1 118.7 . .
C3 C2 H1 118.7 . .
C4 C3 C2 119.5(3) . .
C4 C3 H2 120.3 . .
C2 C3 H2 120.3 . .
C3 C4 C3 118.3(3) 11_656 .
C3 C4 H3 120.8 11_656 .
C3 C4 H3 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.9878(17) 9_777
Pt1 C1 1.9878(17) 10_577
Pt1 C1 1.9878(17) 2_755
Pt1 C1 1.9878(17) .
Fe1 N1 2.1540(15) .
Fe1 N1 2.1540(15) 9_676
Fe1 N1 2.1540(15) 10_576
Fe1 N1 2.1540(15) 2_655
Fe1 N2 2.209(2) .
Fe1 N2 2.210(2) 9_676
N1 C1 1.144(3) .
N2 C2 1.326(3) 11_656
N2 C2 1.326(3) .
C2 C3 1.394(3) .
C2 H1 0.9300 .
C3 C4 1.359(4) .
C3 H2 0.9300 .
C4 C3 1.359(4) 11_656
C4 H3 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 N2 C2 C3 0.000(2) 11_656 . . .
Fe1 N2 C2 C3 180.000(1) . . . .
N2 C2 C3 C4 0.000(2) . . . .
C2 C3 C4 C3 0.000(1) . . . 11_656
