Crystal structure of bis[4-(dimethylamino)pyridine-κ<i>N</i>^1^]bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)manganese(II)
Suckert, Stefan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 71 (2015) m126–; doi:10.1107/S2056989015007318

data_2240573
_publ_section_title
;
 Crystal structure of
 bis[4-(dimethylamino)pyridine-\k<i>N</i>^1^]bis(methanol-\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)manganese(II)
;
_journal_coeditor_code           SJ5446
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m126
_journal_paper_doi               10.1107/S2056989015007318
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mn (N C S)2 (C H4 O)2 (C5 H6 N2)2]'
_chemical_formula_moiety         'C18 H28 Mn N6 O2 S2'
_chemical_formula_sum            'C18 H28 Mn N6 O2 S2'
_chemical_formula_weight         479.52
_chemical_name_systematic
Bis[4-(dimethylamino)pyridine-\k<i>N</i>^1^]bis(methanol-\k<i>O</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-2013
_cell_angle_alpha                76.381(11)
_cell_angle_beta                 81.672(11)
_cell_angle_gamma                79.809(11)
_cell_formula_units_Z            1
_cell_length_a                   7.0771(7)
_cell_length_b                   8.1586(8)
_cell_length_c                   10.6491(10)
_cell_measurement_reflns_used    4585
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.004
_cell_measurement_theta_min      2.598
_cell_volume                     584.72(10)
_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      180(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.963
_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  0.0392
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4585
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.004
_diffrn_reflns_theta_min         2.598
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe & Cie, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       plate
_exptl_crystal_F_000             251
_exptl_crystal_size_max          0.1594
_exptl_crystal_size_mid          0.0998
_exptl_crystal_size_min          0.0378
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.589
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0598P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                1885
_reflns_number_total             2459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5446sup1.cf
_cod_data_source_block           I
_cod_database_code               2240573
_cod_database_fobs_code          2240573
_shelx_hkl_checksum              42867
_shelx_res_checksum              14878
_shelxl_version_number           .2013