Metal-Templated Diyne Cyclodimerization and Cyclotrimerization
Maria Paz Martin-Redondo; Ludmila Scoles; Brian T. Sterenberg; Konstantin A. Udachin; Arthur J. Carty; Journal of the American Chemical Society 127 (2005) 5038–5039; doi:10.1021/ja050155c

data_4111618
_publ_contact_author_address
;
Steacie Institute for Molecular Sciences, National Research Council Canada, 
100 Sussex Drive, Ottawa, Ontario, Canada K1A 0R6
;
_publ_contact_author_email       acarty@pco-bcp.gc.ca
_publ_contact_author_name        'Arthur J. Carty'
_publ_section_title
;
 Metal-Templated Diyne Cyclodimerization and Cyclotrimerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5038
_journal_page_last               5039
_journal_paper_doi               10.1021/ja050155c
_journal_volume                  127
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C30.23 H26.47 Cl0.47 P2 Pt'
_chemical_formula_weight         663.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                115.24(8)
_cell_angle_beta                 98.64(6)
_cell_angle_gamma                90.88(12)
_cell_formula_units_Z            3
_cell_length_a                   13.837(12)
_cell_length_b                   14.073(16)
_cell_length_c                   14.231(13)
_cell_measurement_temperature    173(2)
_cell_volume                     2468(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.1018
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29705
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    4.412
_exptl_absorpt_correction_T_max  0.4724
_exptl_absorpt_correction_T_min  0.3073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             971
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         9.645
_refine_diff_density_min         -7.711
_refine_diff_density_rms         0.551
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.032(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         23526
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.1235
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2990
_refine_ls_wR_factor_ref         0.3289
_reflns_number_gt                17498
_reflns_number_total             23526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja050155csi20050228_041357.cif
_cod_data_source_block           ld60
_cod_original_cell_volume        2468(4)
_cod_database_code               4111618