Synthesis, Crystal Structure, and Magnetic Behavior of Two Dicyanamido-Bridged Complexes of Manganese(II): Effect of Weak Interaction in Carving Regular Geometry
Ghoshal, D.; Ghosh, A. K.; Ribas, J.; Zangrando, E.; Mostafa, G.; Maji, T. K.; Ray Chaudhuri, N.; Crystal Growth & Design 5 (2005) 941–; doi:10.1021/cg049669y

data_4504949
_publ_section_title
;
 Synthesis, Crystal Structure, and Magnetic Behavior of Two
 Dicyanamido-Bridged Complexes of Manganese(II):&#x2009; Effect of Weak
 Interaction in Carving Regular Geometry
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              941
_journal_paper_doi               10.1021/cg049669y
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         '2(C2 N3 1-) (C6 H6 N4) (Mn 2+)'
_chemical_formula_sum            'C10 H6 Mn N10'
_chemical_formula_weight         321.19
_chemical_name_systematic
;
bis(dicyanamide)-(2,2'-bi-imidazole)-manganese(II)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.549(3)
_cell_length_b                   12.059(4)
_cell_length_c                   14.631(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1331.9(8)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Scala (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.04 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4170
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0390P)^2^+0.1171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2997
_reflns_number_total             4039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049669ysi20040930_075531.cif
_cod_data_source_block           ind164
_cod_database_code               4504949