Nine non-symmetric pyrazine-pyridine imide-based complexes: reversible redox and isolation of [M(II/III)(pypzca)(2)](0/+) when M = Co, Fe.
Cowan, Matthew G.; Brooker, Sally; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1465–1474; doi:10.1039/c1dt11128k

data_7017555
_publ_section_title
;
 Nine non-symmetric pyrazine-pyridine imide-based complexes: reversible
 redox and isolation of [M(II/III)(pypzca)(2)](0/+) when M = Co, Fe.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1465
_journal_page_last               1474
_journal_paper_doi               10.1039/c1dt11128k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C22 H14 N8 O4 Co, B F4'
_chemical_formula_sum            'C22 H14 B Co F4 N8 O4'
_chemical_formula_weight         600.15
_chemical_name_systematic
;
?
;
_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                 103.000(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.953(7)
_cell_length_b                   8.540(3)
_cell_length_c                   23.055(7)
_cell_measurement_reflns_used    2057
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      19.5015
_cell_measurement_theta_min      2.2625
_cell_volume                     4403(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_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  0.1746
_diffrn_reflns_av_sigmaI/netI    0.1237
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49902
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.756
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1973
_refine_ls_R_factor_gt           0.1346
_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^)+(0.1129P)^2^+114.4031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3395
_refine_ls_wR_factor_ref         0.3730
_reflns_number_gt                3635
_reflns_number_total             6313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11128k.txt
_cod_data_source_block           mgc424
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7017555