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_7017554
_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         'C11 H11 Cu N4 O4, B F4, H2 O'
_chemical_formula_sum            'C11 H13 B Cu F4 N4 O5'
_chemical_formula_weight         431.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.472(4)
_cell_angle_beta                 92.302(3)
_cell_angle_gamma                110.049(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1077(5)
_cell_length_b                   9.3487(6)
_cell_length_c                   11.2246(7)
_cell_measurement_reflns_used    4057
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.1555
_cell_measurement_theta_min      2.323
_cell_volume                     797.11(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_measurement_method       '\f and \w 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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16738
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0259P)^2^+0.8965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                2783
_reflns_number_total             3258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11128k.txt
_cod_data_source_block           mgc460_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017554