The Topochemical 1,6-Polymerization of a Triene
Tram Hoang; Joseph W. Lauher; Frank W. Fowler; Journal of the American Chemical Society 124 (2002) 10656–10657; doi:10.1021/ja027444a

data_4115129
_publ_section_title
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 The Topochemical 1,6-Polymerization of a Triene
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10656
_journal_page_last               10657
_journal_paper_doi               10.1021/ja027444a
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C20 H18 N2 O4'
_chemical_formula_sum            'C20 H18 N2 O4'
_chemical_formula_weight         350.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.32(5)
_cell_angle_gamma                90.0(10)
_cell_formula_units_Z            2
_cell_length_a                   9.912(4)
_cell_length_b                   7.252(2)
_cell_length_c                   13.582(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     889.7(6)
_diffrn_reflns_av_R_equivalents  0.09147
_diffrn_reflns_av_sigmaI/netI    0.145
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4006
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             368.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.401
_refine_ls_goodness_of_fit_ref   2.400
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0519
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                357
_reflns_number_total             1410
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja027444a_s2_1.cif
_cod_data_source_block           '_Trams_monomer_a'
_cod_depositor_comments
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Removing '_atom_site_refinement_flags' tag from the 6th loop position and 
adding '_atom_site_calc_flag' tag at the 8th loop position in 'atom_site' 
loop in accordance to data.

Antanas Vaitkus,
2015-03-25
;
_cod_original_cell_volume        889.6(5)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4115129