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_4087186
_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_moiety         'C118 H92 N6 P4 Pt2, C3.85 H7.50 Cl7.25'
_chemical_formula_sum            'C121.85 H99.5 Cl7.25 N6 P4 Pt2'
_chemical_formula_weight         2418.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-07-12 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90.0365(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.340(2)
_cell_length_b                   28.497(3)
_cell_length_c                   19.810(2)
_cell_measurement_reflns_used    9227
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     10918(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SHELXTL-2014 (Bruker, 2014)'
_computing_publication_material  'SHELXTL-2014 (Bruker, 2014)'
_computing_structure_refinement  'SHELXTL-2014 (Bruker, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Bruker, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            259416
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.028
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_T_max  0.7658
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       prisms
_exptl_crystal_F_000             4847
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.108
_refine_diff_density_max         2.846
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         25076
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+61.3692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20483
_reflns_number_total             25076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00067_si_003.cif
_cod_data_source_block           xy10
_cod_depositor_comments
'Adding full bibliography for 4087185--4087186.cif.'
_cod_original_formula_sum        'C121.85 H99.50 Cl7.25 N6 P4 Pt2'
_cod_database_code               4087186
_shelx_estimated_absorpt_t_min   0.460
_shelx_estimated_absorpt_t_max   0.748
_shelxl_version_number           2014/6
_shelx_res_checksum              69486
_shelx_hkl_checksum              81088