4,4'-[8b,8c-Bis(ethoxycarbonyl)-4,8-dioxo-2,3,5,6-tetrahydro-1<i>H</i>,4<i>H</i>-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-2,6-diyl]dipyridinium bis(tetrafluoridoborate)
Qin, Shu-Qi; Pang, Tao; Li, Yi-Tao; Acta Crystallographica Section E 64 (2008) o1689–; doi:10.1107/S1600536808023635

data_2219306
_publ_section_title
;4,4'-[8b,8c-Bis(ethoxycarbonyl)-4,8-dioxo-2,3,5,6-tetrahydro-1<i>H</i>,4<i>H</i>-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-2,6-diyl]dipyridinium
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           CV2429
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1689
_journal_paper_doi               10.1107/S1600536808023635
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C26 H32 N8 O6 2+, 2B F4 -'
_chemical_formula_moiety         'C26 H32 N8 O6 2+, 2(B F4 -)'
_chemical_formula_sum            'C26 H32 B2 F8 N8 O6'
_chemical_formula_weight         726.22
_chemical_name_systematic
;
4,4'-[8b,8c-bis(ethoxycarbonyl)-4,8-dioxo-2,3,5,6-tetrahydro-
1H,4H-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-
2,6-diyl]dipyridinium bis(tetrafluoridoborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.089(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9399(17)
_cell_length_b                   7.9673(8)
_cell_length_c                   22.580(2)
_cell_measurement_reflns_used    3447
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.71
_cell_volume                     3222.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17389
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         5673
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.118P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1978
_reflns_number_gt                3356
_reflns_number_total             5673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2429.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219306
_cod_database_fobs_code          2219306