Thermochromism and Structural Change in Polydiacetylenes Including Carboxy and 4-Carboxyphenyl Groups as the Intermolecular Hydrogen Bond Linkages in the Side Chain
Tanioku, Chiaki; Matsukawa, Kimihiro; Matsumoto, Akikazu; ACS Applied Materials & Interfaces 5 (2013) 940–; doi:10.1021/am302603p

data_4507156
_publ_section_title
;
 Thermochromism and Structural Change in Polydiacetylenes Including
 Carboxy and 4-Carboxyphenyl Groups as the Intermolecular Hydrogen Bond
 Linkages in the Side Chain
;
_journal_issue                   3
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_page_first              940
_journal_paper_doi               10.1021/am302603p
_journal_volume                  5
_journal_year                    2013
_chemical_formula_moiety         'C23 H30 O2'
_chemical_formula_sum            'C23 H30 O2'
_chemical_formula_weight         338.49
_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
_cell_angle_alpha                88.589(15)
_cell_angle_beta                 87.513(15)
_cell_angle_gamma                82.764(19)
_cell_formula_units_Z            2
_cell_length_a                   4.582(4)
_cell_length_b                   5.431(5)
_cell_length_c                   39.03(4)
_cell_measurement_reflns_used    1565
_cell_measurement_temperature    93
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      3.10
_cell_volume                     962.4(16)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.1038
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            24225
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             368.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     203
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                2431
_reflns_number_total             3247
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            am302603p_si_001.cif
_cod_data_source_block           sc1038
_cod_database_code               4507156