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_4109601
_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            'C104 H112 F10 P4 Pt2'
_chemical_formula_weight         2066.00
_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                82.5480(10)
_cell_angle_beta                 87.5800(10)
_cell_angle_gamma                70.9360(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2004(3)
_cell_length_b                   16.8315(3)
_cell_length_c                   19.6584(4)
_cell_measurement_reflns_used    15847
_cell_measurement_temperature    173(2)
_cell_volume                     4713.52(16)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius KappaCCD'
_computing_data_reduction        DENZO-SMN
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30206
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    3.098
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.5762
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.518
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         16692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.359
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+1.0355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                10822
_reflns_number_total             16692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0716103si20070411_100739.cif
_cod_data_source_block           js04
_cod_database_code               4109601