“Click” Chemistry in Metal Coordination Spheres: Copper(I)-Catalyzed 3+2 Cycloadditions of Benzyl Azide and Platinum Polyynyl Complexestrans-(C6F5)(p-tol3P)2Pt(C≡C)nH (n= 2−6)
Gauthier, Sébastien; Weisbach, Nancy; Bhuvanesh, Nattamai; Gladysz, John A.; Organometallics 28 (2009) 5597–; doi:10.1021/om900680q

data_4070243
_publ_section_title
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 &#x201C;Click&#x201D; Chemistry in Metal Coordination Spheres:
 Copper(I)-Catalyzed 3+2 Cycloadditions of Benzyl Azide and Platinum
 Polyynyl Complexestrans-(C6F5)(p-tol3P)2Pt(C\\tb C)nH (n= 2&#x2212;6)
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_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5597
_journal_paper_doi               10.1021/om900680q
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C63 H50 F5 N3 P2 Pt'
_chemical_formula_weight         1201.09
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.053(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.223(8)
_cell_length_b                   19.561(6)
_cell_length_c                   12.204(3)
_cell_measurement_reflns_used    719
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      36.60
_cell_measurement_theta_min      2.94
_cell_volume                     5610(3)
_computing_cell_refinement
; 
  CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003) 
;
_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_av_sigmaI/netI    0.1492
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30782
_diffrn_reflns_theta_full        61.07
_diffrn_reflns_theta_max         61.07
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    5.695
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_correction_T_min  0.7638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.067
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0558
_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 
 [0.00000+1.00000exp(2.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0571P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                4686
_reflns_number_total             8402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900680q_si_004.cif
_cod_data_source_block           jgb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        5609(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4070243