Tricarbonyl[tris(1-methyl-1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)methanol]manganese(I) trifluoromethanesulfonate
Reiss, Guido J.; Kunz, Peter C.; Acta Crystallographica Section E 68 (2012) m1202–m1203; doi:10.1107/S1600536812035891

data_2236531
_publ_section_title
;
 Tricarbonyl[tris(1-methyl-1<i>H</i>-imidazol-2-yl-\k<i>N</i>^3^)methanol]manganese(I)
 trifluoromethanesulfonate
;
_journal_coeditor_code           PK2428
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1202
_journal_page_last               m1203
_journal_paper_doi               10.1107/S1600536812035891
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C13 H16 N6 O) (C O)3], C F3 O3 S'
_chemical_formula_moiety         'C16 H16 Mn N6 O4 +, C F3 O3 S -'
_chemical_formula_sum            'C17 H16 F3 Mn N6 O7 S'
_chemical_formula_weight         560.36
_chemical_name_systematic
;
Tricarbonyl[tris(1-methyl-1<i>H</i>-imidazol-2-yl-
\k<i>N</i>^3^)methanol]manganese(I) trifluoromethanesulfonate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6721(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.16673(18)
_cell_length_b                   15.5692(2)
_cell_length_c                   12.6240(2)
_cell_measurement_reflns_used    50962
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      31.68
_cell_measurement_theta_min      2.99
_cell_volume                     2313.34(6)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2011)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur with Eos detector?'
_diffrn_measurement_method       \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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0095
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            95191
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Oxford Diffraction, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.74
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.514
_refine_ls_extinction_coef       0.00166(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0150P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                5888
_reflns_number_total             6746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2428.cif
_cod_data_source_block           I
_cod_original_cell_volume        2313.33(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236531
_cod_database_fobs_code          2236531