Temperature-Driven Switching of Helical Chirality of Poly[(4-carboxyphenyl)acetylene] Induced by a Single Amidine Enantiomer and Memory of the Diastereomeric Macromolecular Helicity
Hasegawa, Takashi; Morino, Kazuhide; Tanaka, Yoshie; Katagiri, Hiroshi; Furusho, Yoshio; Yashima, Eiji; Macromolecules 39 (2006) 482–; doi:10.1021/ma052206w

data_1505769
_publ_section_title
;
 Temperature-Driven Switching of Helical Chirality of
 Poly[(4-carboxyphenyl)acetylene] Induced by a Single Amidine Enantiomer
 and Memory of the Diastereomeric Macromolecular Helicity
;
_journal_issue                   2
_journal_name_full               Macromolecules
_journal_page_first              482
_journal_paper_doi               10.1021/ma052206w
_journal_volume                  39
_journal_year                    2006
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C41 H37 N2, C25 H17 O2, C6 H6, H2 O'
_chemical_formula_sum            'C72 H62 N2 O3'
_chemical_formula_weight         1003.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4158(8)
_cell_length_b                   22.2961(16)
_cell_length_c                   24.9796(18)
_cell_measurement_temperature    173(2)
_cell_volume                     5801.1(7)
_computing_cell_refinement       'BRUKER SMART CCD'
_computing_data_collection       'BRUKER SMART CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39319
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_correction_T_min  0.9662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     692
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1114P)^2^+0.8081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                6152
_reflns_number_total             7330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma052206wsi20051011_085222.cif
_cod_data_source_block           tanaka4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 212121'
_cod_database_code               1505769