Palladium-containing polymers via a combination of RAFT and triazole chemistry
Lang, Christiane; Kiefer, Claude; Lejeune, Elise; Goldmann, Anja S.; Breher, Frank; Roesky, Peter W.; Barner-Kowollik, Christopher; Polymer Chemistry 3 (2012) 2413–; doi:10.1039/c2py20242e

data_1515342
_publ_section_title
;
 Palladium-containing polymers via a combination of RAFT and triazole
 chemistry
;
_journal_issue                   9
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2413
_journal_paper_doi               10.1039/c2py20242e
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         '2(C14 H12 Cl2 N4 Pd), C2 H6 O S'
_chemical_formula_sum            'C15 H15 Cl2 N4 O0.5 Pd S0.5'
_chemical_formula_weight         452.64
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                79.28(3)
_cell_angle_beta                 76.22(3)
_cell_angle_gamma                62.50(3)
_cell_formula_units_Z            4
_cell_length_a                   9.907(2)
_cell_length_b                   10.194(2)
_cell_length_c                   19.177(4)
_cell_measurement_reflns_used    28428
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.20
_cell_volume                     1661.9(8)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'Olex2, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15613
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.8396
_exptl_absorpt_correction_T_min  0.5644
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.080
_refine_diff_density_max         5.104
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6018
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1950
_reflns_number_gt                4807
_reflns_number_total             6018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2py20242e.txt
_cod_data_source_block           LPdCl2
_cod_original_cell_volume        1661.8(6)
_cod_database_code               1515342