Sorption of small molecule vapours by single crystals of [Pt{4'-(Ph)trpy}(NCS)]SbF(6) where trpy = 2,2':6',2''-terpyridine: a porous material with a structure stabilised by extended π-π interactions.
Field, John S.; Munro, Orde Q.; Waldron, Bradley P.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 5486–5496; doi:10.1039/c2dt12398c

data_7018896
_publ_section_title
;
 Sorption of small molecule vapours by single crystals of
 [Pt{4'-(Ph)trpy}(NCS)]SbF(6) where trpy = 2,2':6',2''-terpyridine: a
 porous material with a structure stabilised by extended \p-\p
 interactions.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5486
_journal_page_last               5496
_journal_paper_doi               10.1039/c2dt12398c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C22 H15 N4 Pt S, F6 Sb, C2 H3 N'
_chemical_formula_sum            'C24 H18 F6 N5 Pt S Sb'
_chemical_formula_weight         839.33
_chemical_name_common            '[Pt{4'-(Ph)trpy}(NCS)]SbF6.CH3CN'
_chemical_name_systematic
;
[Pt{4'-(Ph)trpy}(NCS)]SbF6.MeCN (1.MeCN) This crystal was obtained by exposing
the single crystal of 1_1st to vapours of acetonitrile.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.060(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9301(2)
_cell_length_b                   25.7960(9)
_cell_length_c                   10.347(3)
_cell_measurement_reflns_used    >200
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     2609.7(8)
_computing_cell_refinement       'Crysalis 170 CCD'
_computing_data_collection       'Crysalis 170 CCD'
_computing_data_reduction        'Crysalis 170 CCD'
_computing_molecular_graphics    'X-seed (Barbour, 2006)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Xcalibur CCD'
_diffrn_measurement_method       'omega 2 theta scans'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38184
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.00
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    6.537
_exptl_absorpt_correction_T_max  0.3744
_exptl_absorpt_correction_T_min  0.0943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Crysalis 170 RED'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         5.662
_refine_diff_density_min         -4.631
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         8961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+88.7041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                5626
_reflns_number_total             8961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12398c.txt
_cod_data_source_block           1mecn_2nd
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7018896