Viologen-Based Conjugated Covalent Organic Networks via Zincke Reaction.
Das, Gobinda; Skorjanc, Tina; Sharma, Sudhir Kumar; Gándara, Felipe; Lusi, Matteo; Shankar Rao, D. S.; Vimala, Sridurai; Krishna Prasad, Subbarao; Raya, Jesus; Han, Dong Suk; Jagannathan, Ramesh; Olsen, John-Carl; Trabolsi, Ali; Journal of the American Chemical Society 139 (2017) 9558–9565; doi:10.1021/jacs.7b02836

data_4131279
_publ_section_title
;
 Viologen-Based Conjugated Covalent Organic Networks via Zincke Reaction.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9558
_journal_page_last               9565
_journal_paper_doi               10.1021/jacs.7b02836
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C114 H96 F72 N12 O0 P12'
_chemical_formula_weight         3373.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                68.639(8)
_cell_angle_beta                 81.110(8)
_cell_angle_gamma                85.463(8)
_cell_formula_units_Z            1
_cell_length_a                   8.2927(9)
_cell_length_b                   20.973(2)
_cell_length_c                   22.400(3)
_cell_measurement_reflns_used    322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      4
_cell_volume                     3583.6(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker ApexII duo'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68474
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.327
_diffrn_reflns_theta_min         2.137
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       needle
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00039(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         11849
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.1032
_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^)+(0.1678P)^2^+4.4854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2822
_refine_ls_wR_factor_ref         0.3120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6670
_reflns_number_total             11849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02836_si_003.cif
_cod_data_source_block           E:\ali15
_cod_database_code               4131279
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.778
_shelxl_version_number           2014-3
_shelx_res_checksum              68936
_shelx_hkl_checksum              64476