<i>catena</i>-Poly[[bis(acetonitrile-κ<i>N</i>)manganese(II)]-bis(μ-trifluoromethanesulfonato-κ^2^<i>O</i>:<i>O</i>')]
Lutz, Martin; Schreurs, Antoine M. M.; Spek, Anthony L.; Moelands, Marcel A. H.; Klein Gebbink, Robertus J. M.; Acta Crystallographica Section C 66 (2010) m9–m12; doi:10.1107/S0108270109053281

data_2017470
_publ_section_title
<i>catena</i>-Poly[[bis(acetonitrile-\k<i>N</i>)manganese(II)]-bis(\m-trifluoromethanesulfonato-\k^2^<i>O</i>:<i>O</i>')]
_journal_coeditor_code           FG3146
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m9
_journal_page_last               m12
_journal_paper_doi               10.1107/S0108270109053281
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C F3 O3 S)2 (C2 H3 N)2]'
_chemical_formula_moiety         'C6 H6 F6 Mn N2 O6 S2'
_chemical_formula_sum            'C6 H6 F6 Mn N2 O6 S2'
_chemical_formula_weight         435.19
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(acetonitrile-\k<i>N</i>)manganese(II)]-bis(\m-
trifluoromethanesulfonato-\k^2^<i>O</i>:<i>O</i>')]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                73.1260(10)
_cell_angle_beta                 76.8850(10)
_cell_angle_gamma                76.0250(10)
_cell_formula_units_Z            1
_cell_length_a                   5.13763(8)
_cell_length_b                   8.11880(12)
_cell_length_c                   9.75293(10)
_cell_measurement_reflns_used    11977
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.21
_cell_volume                     372.346(9)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
;
EVAL15 (Xian <i>et al.</i>,  2006) and SADABS (Sheldrick, 2008a)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0086
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12368
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             215
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0242P)^2^+0.1878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                1661
_reflns_number_total             1710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3146.cif
_cod_data_source_block           I
_cod_database_code               2017470
_cod_database_fobs_code          2017470