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_4115130
_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                 113.89(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.183(4)
_cell_length_b                   7.204(2)
_cell_length_c                   11.683(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                     860.6(5)
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.175
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3712
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         23.37
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.352
_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         0.23
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.121
_refine_ls_goodness_of_fit_ref   3.120
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     98
_refine_ls_number_reflns         233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.1900
_refine_ls_shift/su_mean         0.0530
_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         0.0477
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                333
_reflns_number_total             1357
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ja027444a_s2_2.cif
_cod_data_source_block           '_Trams_polymer_a'
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H18 N2 O4'
_cod_database_code               4115130