Preparation and properties of two-legged ladder polymers based on polydiacetylenes
Tabata, Hideyuki; Tokoyama, Hiroaki; Yamakado, Hideo; Okuno, Tsunehisa; Journal of Materials Chemistry 22 (2012) 115–; doi:10.1039/c1jm13896k

data_7207293
_publ_section_title
;
 Preparation and properties of two-legged ladder polymers based on
 polydiacetylenes
;
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              115
_journal_paper_doi               10.1039/c1jm13896k
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C44 H34 N4 O4'
_chemical_formula_sum            'C44 H34 N4 O4'
_chemical_formula_weight         682.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2011-08-09
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                106.847(3)
_cell_angle_beta                 91.096(5)
_cell_angle_gamma                100.771(4)
_cell_formula_units_Z            2
_cell_length_a                   9.589(3)
_cell_length_b                   13.452(4)
_cell_length_c                   14.158(4)
_cell_measurement_reflns_used    4795
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1711.9(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.445
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14154
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6093
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0046Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                5550
_reflns_number_total             7549
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1jm13896k.txt
_cod_data_source_block           1
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