First Disyndiotactic Polymer from a 1,4-Disubstituted Butadiene by Alternate Molecular Stacking in the Crystalline State
Toshihiro Tanaka; Akikazu Matsumoto; Journal of the American Chemical Society 124 (2002) 9676–9677; doi:10.1021/ja020615r

data_4115046
_publ_section_title
;
 First Disyndiotactic Polymer from a 1,4-Disubstituted Butadiene by
 Alternate Molecular Stacking in the Crystalline State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9676
_journal_page_last               9677
_journal_paper_doi               10.1021/ja020615r
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C22 H22 O6 '
_chemical_formula_sum            'C22 H22 O6'
_chemical_formula_weight         382.41
_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'
_cell_angle_alpha                107.237(5)
_cell_angle_beta                 99.272(3)
_cell_angle_gamma                93.847(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6919(1)
_cell_length_b                   10.784(1)
_cell_length_c                   14.0070(8)
_cell_measurement_reflns_used    4669
_cell_measurement_temperature    203.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.6
_cell_volume                     945.71(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9300
_diffrn_measured_fraction_theta_max 0.9323
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7491
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.41
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.424
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2635
_refine_ls_R_factor_gt           0.1360
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.005Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                2607
_reflns_number_total             4035
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja020615r_s1_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        945.7(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C22 H22 O6 '
_cod_database_code               4115046