Magnetic Interactions through Fluoride: Magnetic and Spectroscopic Characterization of Discrete, Linearly Bridged [Mn(III)2(μ-F)F4(Me3tacn)2](PF6).
Pedersen, Kasper S.; Sigrist, Marc; Weihe, Høgni; Bond, Andrew D.; Thuesen, Christian Aa; Simonsen, Kim P.; Birk, Torben; Mutka, Hannu; Barra, Anne-Laure; Bendix, Jesper; Inorganic chemistry 53 (2014) 5013–5019; doi:10.1021/ic500049w

data_4338029
_publ_section_title
;
 Magnetic Interactions through Fluoride: Magnetic and Spectroscopic
 Characterization of Discrete, Linearly Bridged
 [Mn(III)2(\m-F)F4(Me3tacn)2](PF6).
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5013
_journal_page_last               5019
_journal_paper_doi               10.1021/ic500049w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C18 H42 F5 Mn2 N6 +, F6 P -'
_chemical_formula_sum            'C18 H42 F11 Mn2 N6 P'
_chemical_formula_weight         692.42
_chemical_name_systematic
;
mu-fluorido-bis(difluorido-1,4,7-trimethyltriazacyclononane-manganese(III))
hexafluorophosphate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                75.658(3)
_cell_angle_beta                 81.412(3)
_cell_angle_gamma                72.302(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3362(5)
_cell_length_b                   7.4467(6)
_cell_length_c                   13.8751(10)
_cell_measurement_reflns_used    5794
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.94
_cell_volume                     697.37(9)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
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_computing_molecular_graphics    'SHELXTL (Bruker, 2010)'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Nonius X8APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9969
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.070
_diffrn_reflns_theta_min         3.522
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
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_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2447
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0330P)^2^+3.5400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2257
_reflns_number_total             2447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500049w_si_002.cif
_cod_data_source_block           ab1021
_cod_depositor_comments          'Adding full bibliography for 4338029.cif.'
_cod_database_code               4338029
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.949
_shelxl_version_number           2013-4
_shelx_res_checksum              55205
_shelx_hkl_checksum              54229