Single versus Double Cu(I) Catalyzed [3 + 2] Azide/Platinum Diacetylide Cycloaddition Reactions
Yang, Xi; VenkatRamani, Sudarsan; Beto, Christopher C.; Del Castillo, Trevor J.; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.; Organometallics 36 (2017) 1352–; doi:10.1021/acs.organomet.7b00067

data_4087185
_publ_section_title
;
 Single versus Double Cu(I) Catalyzed [3 + 2] Azide/Platinum Diacetylide
 Cycloaddition Reactions
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1352
_journal_paper_doi               10.1021/acs.organomet.7b00067
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C30 H46 N6 P2 Pt'
_chemical_formula_weight         747.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-07-20 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.522(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5063(7)
_cell_length_b                   30.1519(19)
_cell_length_c                   11.0875(7)
_cell_measurement_reflns_used    9648
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.24
_cell_volume                     3195.5(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            92887
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    4.520
_exptl_absorpt_correction_T_max  0.7026
_exptl_absorpt_correction_T_min  0.3749
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.124
_refine_diff_density_min         -2.055
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0107P)^2^+4.2178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                6736
_reflns_number_total             7354
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om7b00067_si_003.cif
_cod_data_source_block           tre03
_cod_depositor_comments
'Adding full bibliography for 4087185--4087186.cif.'
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4087185