Molecular and Electronic Structures of the Members of the Electron Transfer Series [Mn(bpy)3](n) (n = 2+, 1+, 0, 1-) and [Mn(tpy)2](m) (m = 4+, 3+, 2+, 1+, 0). An Experimental and Density Functional Theory Study.
Wang, Mei; England, Jason; Weyhermüller, Thomas; Wieghardt, Karl; Inorganic chemistry 53 (2014) 2276–2287; doi:10.1021/ic4029854

data_4337241
_publ_section_title
;
 Molecular and Electronic Structures of the Members of the Electron
 Transfer Series [Mn(bpy)3](n) (n = 2+, 1+, 0, 1-) and [Mn(tpy)2](m) (m =
 4+, 3+, 2+, 1+, 0). An Experimental and Density Functional Theory Study.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2276
_journal_page_last               2287
_journal_paper_doi               10.1021/ic4029854
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'thf, pentane'
_chemical_formula_moiety         'C36 H36 Mn N6'
_chemical_formula_sum            'C36 H36 Mn N6'
_chemical_formula_weight         607.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                WGT-WM-041-01
_audit_creation_date             2013-08-09
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.807(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.400(3)
_cell_length_b                   14.171(2)
_cell_length_c                   30.796(4)
_cell_measurement_reflns_used    8585
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0859
_cell_measurement_theta_min      2.2741
_cell_volume                     8437(2)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            107225
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         1.291
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.97145
_exptl_absorpt_correction_T_min  0.92006
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_description       prism
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
voids contain four molecules of pentane, two molecules 
of thf and one molecule of 4,4'-dimethyl-2,2'-bipyridine giving a count of 346 electrons. There is some amount of unidentified density left.
;
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         16613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+12.8023P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10815
_reflns_number_total             16613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic4029854_si_002.cif
_cod_data_source_block           '[Mn(Mebpy)3]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4337241
_shelxl_version_number           2013-2