<i>catena</i>-Poly[[(2-{[2-(dimethylammonio)ethyl]iminomethyl}pyridine-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>N</i>)manganese(II)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
Wang, Jun; Zhu, Wubiao; Li, Jichang; Acta Crystallographica Section E 68 (2012) m1131–; doi:10.1107/S1600536812032874

data_2235974
_publ_section_title
;
 <i>catena</i>-Poly[[(2-{[2-(dimethylammonio)ethyl]iminomethyl}pyridine-\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-\k<i>N</i>)manganese(II)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>]
;
_journal_coeditor_code           RZ2792
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1131
_journal_paper_doi               10.1107/S1600536812032874
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (N C S)3 (C10 H16 N3)]'
_chemical_formula_moiety         'C13 H16 Mn N6 S3'
_chemical_formula_sum            'C13 H16 Mn N6 S3'
_chemical_formula_weight         407.44
_chemical_name_systematic
;
<i>catena</i>-Poly[[(2-{[2-(dimethylammonio)ethyl]iminomethyl}pyridine-
\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-\k<i>N</i>)manganese(II)]-
\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   8.5603(12)
_cell_length_b                   11.0699(15)
_cell_length_c                   37.346(5)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.16
_cell_volume                     3539.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            18847
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.8880
_exptl_absorpt_correction_T_min  0.7695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0371P)^2^+0.1816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                2397
_reflns_number_total             3660
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2792.cif
_cod_data_source_block           I
_cod_database_code               2235974
_cod_database_fobs_code          2235974