{<i>N</i>,<i>N</i>'-Bis[1-(2-pyridyl)ethylidene]propane-1,2-diamine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''}bis(thiocyanato-κ<i>N</i>)manganese(II)
Wang, Fu-Ming; Acta Crystallographica Section E 66 (2010) m777–; doi:10.1107/S1600536810021549

data_2226480
_publ_section_title
;
 {<i>N</i>,<i>N</i>'-Bis[1-(2-pyridyl)ethylidene]propane-1,2-diamine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''}bis(thiocyanato-\k<i>N</i>)manganese(II)
;
_journal_coeditor_code           HB5486
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m777
_journal_paper_doi               10.1107/S1600536810021549
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (N C S)2 (C17 H20 N4)]'
_chemical_formula_moiety         'C19 H20 Mn N6 S2'
_chemical_formula_sum            'C19 H20 Mn N6 S2'
_chemical_formula_weight         451.47
_chemical_name_systematic
;
{<i>N</i>,<i>N</i>'-Bis[1-(2-pyridyl)ethylidene]propane-1,2-diamine-
\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''}bis(thiocyanato-
\k<i>N</i>)manganese(II)
;
_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                84.701(3)
_cell_angle_beta                 79.407(3)
_cell_angle_gamma                70.509(3)
_cell_formula_units_Z            2
_cell_length_a                   8.647(3)
_cell_length_b                   9.135(2)
_cell_length_c                   14.608(3)
_cell_measurement_reflns_used    1307
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     1068.6(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0781
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11100
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1044P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                2211
_reflns_number_total             4608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5486.cif
_cod_data_source_block           I
_cod_database_code               2226480
_cod_database_fobs_code          2226480