A Platinum(II) Extended Linear Chain Material That Selectively Uptakes Benzene
Drew, Steven M.; Smith, Lisa I.; McGee, Kari A.; Mann, Kent R.; Chemistry of Materials 21 (2009) 3117–; doi:10.1021/cm900401u

data_4001021
_publ_section_title
;
 A Platinum(II) Extended Linear Chain Material That Selectively Uptakes
 Benzene
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3117
_journal_paper_doi               10.1021/cm900401u
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         'C10 H14 N4 Pt, 0.5(C6 H6)'
_chemical_formula_sum            'C13 H17 N4 Pt'
_chemical_formula_weight         424.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 101.746(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.544(2)
_cell_length_b                   6.8773(11)
_cell_length_c                   18.322(3)
_cell_measurement_reflns_used    2833
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.27
_cell_volume                     1547.5(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14607
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.81
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.057
_exptl_absorpt_correction_T_max  .257
_exptl_absorpt_correction_T_min  .153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             804
_exptl_crystal_recrystallization_method 'Acetonitrile, Benzene'
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+1.0901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                2426
_reflns_number_total             2736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm900401u_si_002.cif
_cod_data_source_block           07292
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4001021