Sterically Encumbered Bipyridyl-Derivatized Conjugated Polymers and Metallopolymers Incorporating Phenylenevinylene, Phenyleneethynylene, and Fluorenylene Segments
He, Susan; Buelt, Ashley A.; Hanley, Jessica M.; Morgan, Brad P.; Tennyson, Andrew G.; Smith, Rhett C.; Macromolecules 45 (2012) 6344–; doi:10.1021/ma2025144

data_1508269
_publ_section_title
;
 Sterically Encumbered Bipyridyl-Derivatized Conjugated Polymers and
 Metallopolymers Incorporating Phenylenevinylene, Phenyleneethynylene, and
 Fluorenylene Segments
;
_journal_issue                   16
_journal_name_full               Macromolecules
_journal_page_first              6344
_journal_paper_doi               10.1021/ma2025144
_journal_volume                  45
_journal_year                    2012
_chemical_formula_moiety         'C62 H58 Br2 Cl2 N2 Pd'
_chemical_formula_sum            'C62 H58 Br2 Cl2 N2 Pd'
_chemical_formula_weight         1168.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.072(10)
_cell_length_b                   8.9440(18)
_cell_length_c                   32.086(6)
_cell_measurement_reflns_used    12816
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.4088
_cell_measurement_theta_min      2.7923
_cell_volume                     12699(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC,2001)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2001)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker AXS,2000)'
_computing_publication_material  'SHELXTL 6.10 (Bruker AXS,2000)'
_computing_structure_refinement  'SHELXTL 6.10 (Bruker AXS,2000)'
_computing_structure_solution    'SHELXTL 6.10 (Bruker AXS,2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
scan:
    Number of images: 260
               Slice: -40.0000 - 90.0000
         Image width: 0.5000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 37.7967
              2theta: 8.7046
scan:
    Number of images: 260
               Slice: -40.0000 - 90.0000
         Image width: 0.5000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 37.7967
              2theta: 8.7046

;
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_method       omega
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11132
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  0.9065
_exptl_absorpt_correction_T_min  0.5337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'REQAB, Rigaku/MSC, The Woodlands, TX, USA, 1999.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1216P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2138
_reflns_number_gt                7752
_reflns_number_total             11132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma2025144_si_001.cif
_cod_data_source_block           sh-pd-bipy
_cod_original_cell_volume        12699(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1508269