sp Carbon Chains Surrounded by sp3 Carbon Double Helices: Coordination-Driven Self-Assembly of Wirelike Pt(C\τbC)nPt Moieties That Are Spanned by Two P(CH2)mP Linkages
Jürgen Stahl; Wolfgang Mohr; Laura de Quadras; Thomas B. Peters; James C. Bohling; José Miguel Martín-Alvarez; Gareth R. Owen; Frank Hampel; John A. Gladysz; Journal of the American Chemical Society 129 (2007) 8282–8295; doi:10.1021/ja0716103

data_4109600
_publ_section_title
;
 sp Carbon Chains Surrounded by sp3 Carbon Double Helices:
 Coordination-Driven Self-Assembly of Wirelike Pt(C\\tbC)nPt Moieties That
 Are Spanned by Two P(CH2)mP Linkages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8282
_journal_page_last               8295
_journal_paper_doi               10.1021/ja0716103
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C106.5 H108 F10 P4 Pt2'
_chemical_formula_weight         2087.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.48(3)
_cell_angle_beta                 104.45(3)
_cell_angle_gamma                101.24(3)
_cell_formula_units_Z            2
_cell_length_a                   15.217(3)
_cell_length_b                   17.213(3)
_cell_length_c                   18.597(4)
_cell_measurement_reflns_used    31252
_cell_measurement_temperature    173(2)
_cell_volume                     4604.8(18)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31149
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    3.173
_exptl_absorpt_correction_T_max  0.5695
_exptl_absorpt_correction_T_min  0.4495
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             2098
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.180
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1089
_refine_ls_number_reflns         21068
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+23.9689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                16973
_reflns_number_total             21068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0716103si20070411_100718.cif
_cod_data_source_block           js02_3
_cod_original_cell_volume        4604.8(16)
_cod_original_formula_sum        'C106.50 H108 F10 P4 Pt2'
_cod_database_code               4109600