Ring opening metathesis polymerization of an eta ^4^-benzene complex: a direct synthesis of a polyacetylene with a regular pattern of pi bound metal fragments
Paul D. Zeits; Tobias Fiedler; John A. Gladysz; Chem.Commun. 48 (2012) 7925–; doi:10.1039/c2cc32150e

data_7108104
_publ_section_title
;
 Ring opening metathesis polymerization of an eta ^4^-benzene complex: a
 direct synthesis of a polyacetylene with a regular pattern of pi bound
 metal fragments
;
_journal_name_full               Chem.Commun.
_journal_page_first              7925
_journal_paper_doi               10.1039/c2cc32150e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C16 H21 Ir'
_chemical_formula_weight         405.53
_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                87.652(4)
_cell_angle_beta                 88.522(4)
_cell_angle_gamma                79.837(4)
_cell_formula_units_Z            4
_cell_length_a                   8.371(3)
_cell_length_b                   11.414(4)
_cell_length_c                   14.760(5)
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.47
_cell_volume                     1386.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16005
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.604
_exptl_absorpt_correction_T_max  0.4786
_exptl_absorpt_correction_T_min  0.1073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.679
_refine_diff_density_min         -2.643
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                5287
_reflns_number_total             6511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32150e.txt
_cod_data_source_block           pdz12_0m
_cod_original_cell_volume        1386.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108104