An Aza-Diels–Alder Route to Polyquinolines
Dibble, David J.; Umerani, Mehran J.; Mazaheripour, Amir; Park, Young S.; Ziller, Joseph W.; Gorodetsky, Alon A.; Macromolecules 48 (2015) 557–; doi:10.1021/ma5020726

data_1518564
_publ_section_title
;
 An Aza-Diels--Alder Route to Polyquinolines
;
_journal_issue                   3
_journal_name_full               Macromolecules
_journal_page_first              557
_journal_paper_doi               10.1021/ma5020726
_journal_volume                  48
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C21 H14 Br N'
_chemical_formula_weight         360.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6677(10)
_cell_length_b                   10.2755(13)
_cell_length_c                   19.816(3)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      2.86
_cell_volume                     1561.3(4)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.1-1, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/3'
_diffrn_ambient_temperature      88(2)
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_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17905
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.030
_diffrn_reflns_theta_min         1.982
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.7087
_exptl_absorpt_correction_T_min  0.4786
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_exptl_absorpt_process_details   'Bruker SADABS 2014/2'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.199
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1796 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.0847(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3947
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+0.4528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0463
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                3857
_reflns_number_total             3947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma5020726_si_002.cif
_cod_data_source_block           aag7
_cod_depositor_comments          'Adding full bibliography for 1518564.cif.'
_cod_original_cell_volume        1561.3(3)
_cod_database_code               1518564
_shelx_estimated_absorpt_t_min   0.431
_shelx_estimated_absorpt_t_max   0.660
_shelxl_version_number           2014-2
_shelx_res_checksum              73093
_shelx_hkl_checksum              99811