On the isomerization of cyclooctyne into cycloocta-1,3-diene: synthesis, characterization and structure of a dinuclear platinum(ii) complex with a μ-η(2):η(2)-1,3-COD ligand.
König, Anja; Wagner, Christoph; Bette, Martin; Steinborn, Dirk; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7156–7162; doi:10.1039/c2dt12405j

data_7019231
_publ_section_title
;
 On the isomerization of cyclooctyne into cycloocta-1,3-diene: synthesis,
 characterization and structure of a dinuclear platinum(ii) complex with a
 \m-\h(2):\h(2)-1,3-COD ligand.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7156
_journal_page_last               7162
_journal_paper_doi               10.1039/c2dt12405j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C35 H66 Cl6 K2 O13 Pt2'
_chemical_formula_sum            'C35 H66 Cl6 K2 O13 Pt2'
_chemical_formula_weight         1375.96
_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                 98.394(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5534(12)
_cell_length_b                   20.3630(17)
_cell_length_c                   18.6891(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      1.95
_cell_volume                     5102.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0944
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34509
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    6.007
_exptl_absorpt_correction_T_max  0.5409
_exptl_absorpt_correction_T_min  0.2488
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9756
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                6642
_reflns_number_total             9756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12405j.txt
_cod_data_source_block           c:\xray\ipds3476\ipds3476
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7019231