Crystal structure of bis(4-acetylpyridine-κ<i>N</i>)bis(ethanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)manganese(II)
Werner, Julia; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 71 (2015) m81–m82; doi:10.1107/S2056989015004533

data_2240485
_publ_section_title
;
 Crystal structure of
 bis(4-acetylpyridine-\k<i>N</i>)bis(ethanol-\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)manganese(II)
;
_journal_coeditor_code           WM5131
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m81
_journal_page_last               m82
_journal_paper_doi               10.1107/S2056989015004533
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mn (N C S)2 (C7 H7 N O)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C20 H26 Mn N4 O4 S2'
_chemical_formula_sum            'C20 H26 Mn N4 O4 S2'
_chemical_formula_weight         505.51
_chemical_name_common
;
Bis(4-acetylpyridine-\k<i>N</i>)bis(ethanol-\k<i>O</i>)bis(thiocyanato-\
\k<i>N</i>)manganese(II)
;
_chemical_name_systematic
;
Bis(ethanol-\k<i>O</i>)bis[1-(pyridin-4-yl)ethan-1-one-\
\k<i>N</i>]bis(thiocyanato-\k<i>N</i>)manganese(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                117.449(10)
_cell_angle_beta                 94.978(11)
_cell_angle_gamma                93.379(11)
_cell_formula_units_Z            1
_cell_length_a                   6.9547(7)
_cell_length_b                   9.7733(9)
_cell_length_c                   10.1859(9)
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.992
_cell_measurement_theta_min      2.363
_cell_volume                     608.23(12)
_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
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6535
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.992
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe & Cie, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             263
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.350
_refine_ls_extinction_coef       0.069(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                2163
_reflns_number_total             2583
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5131sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        608.23(11)
_cod_database_code               2240485
_cod_database_fobs_code          2240485
_shelx_hkl_checksum              12784
_shelx_res_checksum              91377
_shelxl_version_number           2.014