Poly(1,1-bis(dialkylamino)propan-1,3-diyl)s; conformationally-controlled oligomers bearing electroactive groups
Alder, Roger W.; Hyland, Niall P.; Jeffery, John C.; Riis-Johannessen, Thomas; Riley, D. Jason; Organic & Biomolecular Chemistry 7 (2009) 2704–2715; doi:10.1039/b901060b

data_7150649
_publ_section_title
;
 Poly(1,1-bis(dialkylamino)propan-1,3-diyl)s;
 conformationally-controlled oligomers bearing electroactive groups
;
_journal_issue                   13
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              2704
_journal_page_last               2715
_journal_paper_doi               10.1039/b901060b
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C106 H138 N12 O4'
_chemical_formula_weight         1644.28
_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                 107.581(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6359(7)
_cell_length_b                   40.315(8)
_cell_length_c                   13.478(3)
_cell_measurement_reflns_used    6841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.48
_cell_measurement_theta_min      2.19
_cell_volume                     4473.3(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Frames, each covering 0.3 \% in \w'
_diffrn_radiation_monochromator  'Osmic ConFocal MaxFlux mirror optics'
_diffrn_radiation_source         '4.8 kW rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35123
_diffrn_reflns_theta_full        70.48
_diffrn_reflns_theta_max         70.48
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.924483
_exptl_absorpt_correction_T_min  0.639312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.041
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         8399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0367
_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 w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                6841
_reflns_number_total             8399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901060b.txt
_cod_data_source_block           niallm_hexamer
_cod_original_cell_volume        4473.4(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7150649