Crystalline coordination framework endowed with dynamic gate-opening behaviour by being downsized to a thin film
Shun Sakaida; Kazuya Otsubo; Osami Sakata; Chulho Song; Akihiko Fujiwara; Masaki Takata; Hiroshi Kitagawa; Nature Chemistry 8 (2016) 377–383; doi:10.1038/nchem.2469

data_1551397
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0109P)^2^+0.4171P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_res_checksum              55944
_shelx_hkl_checksum              65479