<i>catena</i>-Poly[[[bis(methanol-κ<i>O</i>)bis(selenocyanato-κ<i>N</i>)manganese(II)]-μ-1,2-bis(pyridin-4-yl)ethane-κ^2^<i>N</i>:<i>N</i>'] 1,2-bis(pyridin-4-yl)ethane monosolvate]
Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 69 (2013) m223–; doi:10.1107/S1600536813007150

data_2237602
_publ_section_title
;
 <i>catena</i>-Poly[[[bis(methanol-\k<i>O</i>)bis(selenocyanato-\k<i>N</i>)manganese(II)]-\m-1,2-bis(pyridin-4-yl)ethane-\k^2^<i>N</i>:<i>N</i>']
 1,2-bis(pyridin-4-yl)ethane monosolvate]
;
_journal_coeditor_code           BT6898
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m223
_journal_paper_doi               10.1107/S1600536813007150
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Mn (N C Se)2 (C12 H12 N2) (C H4 O)2], C12 H12 N2'
_chemical_formula_moiety         'C16 H20 Mn N4 O2 Se2, C12 H12 N2'
_chemical_formula_sum            'C28 H32 Mn N6 O2 Se2'
_chemical_formula_weight         697.46
_chemical_name_systematic
'<i>catena</i>-Poly[[[bis(methanol-\k<i>O</i>)bis(selenocyanato-\k<i>N</i>)manganese(II)]-\m-1,2-bis(pyridin-4-yl)ethane-\k^2^<i>N</i>:<i>N</i>']  1,2-bis(pyridin-4-yl)ethane monosolvate]'
_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                 108.624(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1840(10)
_cell_length_b                   9.7854(4)
_cell_length_c                   17.3468(9)
_cell_measurement_reflns_used    10827
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.24
_cell_volume                     3085.9(3)
_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, 2011)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10827
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.821
_exptl_absorpt_correction_T_max  0.7482
_exptl_absorpt_correction_T_min  0.4931
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.1418
_exptl_crystal_size_mid          0.1070
_exptl_crystal_size_min          0.0629
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.578
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0346P)^2^+5.6439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                2556
_reflns_number_total             2998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6898.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237602
_cod_database_fobs_code          2237602