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_4001022
_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'
_chemical_formula_sum            'C10 H14 N4 Pt'
_chemical_formula_weight         385.34
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 96.675(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5109(17)
_cell_length_b                   21.228(4)
_cell_length_c                   6.4158(12)
_cell_measurement_reflns_used    2065
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.008
_cell_measurement_theta_min      2.357
_cell_volume                     1286.6(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6279
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.882
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_recrystallization_method 'diethyl acetate, acetonitrile'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                2008
_reflns_number_total             2268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm900401u_si_002.cif
_cod_data_source_block           08029
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4001022