<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)ethene-κ^2^<i>N</i>:<i>N</i>'] 1,2-bis(pyridin-4-yl)ethene monosolvate]
Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 69 (2013) m319–; doi:10.1107/S1600536813012609

data_2238112
_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)ethene-\k^2^<i>N</i>:<i>N</i>']
 1,2-bis(pyridin-4-yl)ethene monosolvate]
;
_journal_coeditor_code           ZL2549
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m319
_journal_paper_doi               10.1107/S1600536813012609
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Mn (N C Se)2 (C12 H10 N2) (C H4 O)2], C12 H10 N2'
_chemical_formula_moiety         'C16 H18 Mn N4 O2 Se2, C12 H10 N2'
_chemical_formula_sum            'C28 H28 Mn N6 O2 Se2'
_chemical_formula_weight         693.42
_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)ethene-\k^2^<i>N</i>:<i>N</i>'] 1,2-bis(pyridin-4-yl)ethene monosolvate]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.630(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3580(6)
_cell_length_b                   17.2445(11)
_cell_length_c                   12.1219(9)
_cell_measurement_reflns_used    14170
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.77
_cell_volume                     1536.5(2)
_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
;
<i>XCIF</i> in SHELXTL (Sheldrick, 2008) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'phi 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  0.0913
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14170
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.1286
_exptl_crystal_size_mid          0.0824
_exptl_crystal_size_min          0.0506
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                2072
_reflns_number_total             2633
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2549.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238112
_cod_database_fobs_code          2238112