Poly[[bis(μ-4,4'-bipyridyl-κ^2^<i>N</i>:<i>N</i>')bis(thiocyanato-κ<i>N</i>)manganese(II)] diethyl ether disolvate]
Wriedt, Mario; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 66 (2010) m781–; doi:10.1107/S1600536810021665

data_2226517
_publ_section_title
;
 Poly[[bis(\m-4,4'-bipyridyl-\k^2^<i>N</i>:<i>N</i>')bis(thiocyanato-\k<i>N</i>)manganese(II)]
 diethyl ether disolvate]
;
_journal_coeditor_code           HY2314
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m781
_journal_paper_doi               10.1107/S1600536810021665
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (N C S)2 (C10 H8 N2)2], 2C4 H10 O'
_chemical_formula_moiety         'C22 H16 Mn N6 S2, 2(C4 H10 O)'
_chemical_formula_sum            'C30 H36 Mn N6 O2 S2'
_chemical_formula_weight         631.71
_chemical_name_systematic
;
Poly[[bis(\m-4,4'-bipyridyl-\k^2^<i>N</i>:<i>N</i>')bis(thiocyanato-
\k<i>N</i>)manganese(II)] diethyl ether disolvate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 106.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.702(2)
_cell_length_b                   11.6391(18)
_cell_length_c                   13.424(2)
_cell_measurement_reflns_used    11086
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.36
_cell_volume                     1750.8(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_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      230(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       '\w 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  0.1336
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11086
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.724
_refine_diff_density_min         -1.367
_refine_ls_extinction_coef       0.034(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0726
_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^)+(0.1115P)^2^+1.3719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                2446
_reflns_number_total             2954
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2314.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2226517
_cod_database_fobs_code          2226517