[(2-Pyridyl)methanol-κ^2^<i>N</i>,<i>O</i>]bis(thiocyanato-κ<i>N</i>)manganese(II)
Gao, Qihe; Bao, Qianqian; Rong, Rong; Acta Crystallographica Section E 66 (2010) m1203–; doi:10.1107/S1600536810034483

data_2227160
_publ_section_title
;
 [(2-Pyridyl)methanol-\k^2^<i>N</i>,<i>O</i>]bis(thiocyanato-\k<i>N</i>)manganese(II)
;
_journal_coeditor_code           BG2365
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1203
_journal_paper_doi               10.1107/S1600536810034483
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (N C S)2 (C6 H7 N1 O1)2]'
_chemical_formula_moiety         'C14 H14 Mn N4 O2 S2'
_chemical_formula_sum            'C14 H14 Mn N4 O2 S2'
_chemical_formula_weight         389.35
_chemical_name_systematic
;
[(2-Pyridyl)methanol-\k^2^<i>N</i>,<i>O</i>]bis(thiocyanato-
\k<i>N</i>)manganese(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4759(12)
_cell_length_b                   8.3980(10)
_cell_length_c                   17.9451(18)
_cell_measurement_reflns_used    3027
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.020
_cell_measurement_theta_min      2.27
_cell_volume                     1729.5(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku <b>model name?</b> CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7935
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.6865
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0123P)^2^+5.1205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                1214
_reflns_number_total             1521
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2365.cif
_cod_data_source_block           I
_cod_database_code               2227160
_cod_database_fobs_code          2227160