Electropolymerization of a Cyclometalated Terthiophene: A Hybrid Material with a Palladium-Carbon Bond to the Backbone
Olivier Clot; Michael O. Wolf; Brian O. Patrick; Journal of the American Chemical Society 122 (2000) 10456–10457; doi:10.1021/ja002258v

data_4116214
_publ_section_title
;
 Electropolymerization of a Cyclometalated Terthiophene: A Hybrid Material
 with a Palladium-Carbon Bond to the Backbone
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10456
_journal_page_last               10457
_journal_paper_doi               10.1021/ja002258v
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C48 H32 Cl2 P2 Pd2 S6 '
_chemical_formula_sum            'C48 H32 Cl2 P2 Pd2 S6'
_chemical_formula_weight         1146.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2000-06-15
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 116.707(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0489(5)
_cell_length_b                   9.4521(3)
_cell_length_c                   15.9728(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2164.51(13)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean 11.76
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
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_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04574
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18876
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
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_exptl_crystal_description       platelet
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_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0650
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                4480
_reflns_number_total             5036
_reflns_threshold_expression     I>0.00\s(I)
_cod_data_source_file            ja002258v.cif
_cod_data_source_block           '[Pd(m-Cl)(dppterth)]2'
_cod_original_cell_volume        2164.5(1)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C48 H32 Cl2 P2 Pd2 S6 '
_cod_database_code               4116214