2,2?-Bipyrimidine- and 2,3-bis(2-pyridyl)pyrazine-containing manganese(ii) compounds: structural and magnetic properties
Armentano, Donatella; de Munno, Giovanni; Guerra, Francesca; Faus, Juan; Lloret, Francesc; Julve, Miguel; Dalton Transactions  (2003) 4626–; doi:10.1039/b311007a

data_7013640
_publ_section_title
;
 2,2?-Bipyrimidine- and 2,3-bis(2-pyridyl)pyrazine-containing
 manganese(ii) compounds: structural and magnetic properties
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4626
_journal_paper_doi               10.1039/b311007a
_journal_year                    2003
_chemical_formula_sum            'C8 H10 Cl2 Mn N4 O2'
_chemical_formula_weight         320.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.779(4)
_cell_length_b                   8.1350(16)
_cell_length_c                   10.181(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1222.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'R3m/V automatic four-circle diffractometer'
_diffrn_measurement_method       omega/2-theta-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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1465
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0.25
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.7322
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1352
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0795P)^2^+1.9315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                1255
_reflns_number_total             1352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311007a.txt
_cod_data_source_block           (1)
_cod_original_cell_volume        1222.6(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7013640