Crystal structure of poly[[(2,2'-bipyridine)manganese(II)]-di-μ-thiocyanato]
Suckert, Stefan; Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 70 (2014) m401–m402; doi:10.1107/S1600536814024490

data_2240227
_publ_section_title
;
 Crystal structure of
 poly[[(2,2'-bipyridine)manganese(II)]-di-\m-thiocyanato]
;
_journal_coeditor_code           WM5088
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m401
_journal_page_last               m402
_journal_paper_doi               10.1107/S1600536814024490
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mn (N C S)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C12 H8 Mn N4 S2'
_chemical_formula_sum            'C12 H8 Mn N4 S2'
_chemical_formula_weight         327.28
_chemical_name_systematic
;
Poly[[(2,2'-bipyridine)manganese(II)]-di-\m-thiocyanato]
;
_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                 90.129(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6158(5)
_cell_length_b                   16.2007(14)
_cell_length_c                   10.6784(7)
_cell_measurement_reflns_used    5163
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      3.16
_cell_volume                     1317.51(17)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'phi 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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5163
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe & Cie, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0410P)^2^+0.0505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                1208
_reflns_number_total             1424
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5088sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240227
_cod_database_fobs_code          2240227