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_4109605
_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            'C116 H112 F10 P4 Pt2'
_chemical_formula_weight         2209.11
_chemical_name_systematic
; 
 ? 
;
_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                 103.174(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.70120(10)
_cell_length_b                   30.9833(3)
_cell_length_c                   18.7178(2)
_cell_measurement_reflns_used    18880
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     9995.45(16)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       Collect
_computing_data_reduction        Denzo_SMN
_computing_publication_material  'SHELXL-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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.1054
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39301
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    2.928
_exptl_absorpt_correction_T_max  0.4738
_exptl_absorpt_correction_T_min  0.3872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       needles
_exptl_crystal_F_000             4452
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1144
_refine_ls_number_reflns         22262
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          1.146
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                12823
_reflns_number_total             22262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0716103si20070411_100918.cif
_cod_data_source_block           js06
_cod_original_cell_volume        9995.45(15)
_cod_database_code               4109605