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_7017556
_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         'C6 H16 N, Mn Cl2 C11 H7 N4 O2'
_chemical_formula_sum            'C17 H23 Cl2 Mn N5 O2'
_chemical_formula_weight         455.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.695(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9477(8)
_cell_length_b                   18.030(2)
_cell_length_c                   14.8985(18)
_cell_measurement_reflns_used    3426
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.259
_cell_volume                     2104.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35200
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.8401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.303
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0972
_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^)+(0.0000P)^2^+18.3188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                2904
_reflns_number_total             3586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11128k.txt
_cod_data_source_block           mgc444
_cod_original_cell_volume        2104.5(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7017556