2,6-Bis(azaindole)pyridine: reactivity with iron(III) and copper(II) salts
Collins, Sibrina N.; Taylor, Stephen; Krause, Jeanette A.; Connick, William B.; Acta Crystallographica Section C 63 (2007) m436–m439; doi:10.1107/S0108270107039686

data_2016188
_publ_section_title
;
 2,6-Bis(azaindole)pyridine: reactivity with iron(III) and copper(II)
 salts
;
_journal_coeditor_code           GD3124
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m436
_journal_page_last               m439
_journal_paper_doi               10.1107/S0108270107039686
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C19 H14 N5) [Fe Cl4]'
_chemical_formula_moiety         'C19 H14 N5 +, Cl4 Fe -'
_chemical_formula_sum            'C19 H14 Cl4 Fe N5'
_chemical_formula_weight         510.00
_chemical_name_systematic
;1-[6-(1H-Pyrrolo[2,3-b]pyridin-1-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium
tetrachloridoferrate(III)
;
_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                 100.3120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.66950(10)
_cell_length_b                   23.2657(4)
_cell_length_c                   13.3959(2)
_cell_measurement_reflns_used    7864
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.86
_cell_measurement_theta_min      3.80
_cell_volume                     2045.07(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL and DIAMOND (Brandenburg, 2007)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.8
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17199
_diffrn_reflns_theta_full        68.03
_diffrn_reflns_theta_max         68.03
_diffrn_reflns_theta_min         3.80
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.864
_exptl_absorpt_correction_T_max  0.8120
_exptl_absorpt_correction_T_min  0.2320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       rod
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.4538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                3210
_reflns_number_total             3653
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3124.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016188
_cod_database_fobs_code          2016188