Coordination-induced spin-state change in manganese(V) complexes: the electronic structure of manganese(V) nitrides.
Kropp, Henning; Scheurer, Andreas; Heinemann, Frank W.; Bendix, Jesper; Meyer, Karsten; Inorganic chemistry 54 (2015) 3562–3572; doi:10.1021/acs.inorgchem.5b00112

data_4346059
_publ_section_title
;
 Coordination-induced spin-state change in manganese(V) complexes: the
 electronic structure of manganese(V) nitrides.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3562
_journal_page_last               3572
_journal_paper_doi               10.1021/acs.inorgchem.5b00112
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
;
 C80 H90 Ag Mn N20, 3(C24 H20 B), 2(C6 H6), 0.125(C2 H3 N)
;
_chemical_formula_sum            'C164.25 H162.375 Ag B3 Mn2 N18.125'
_chemical_formula_weight         2640.43
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 128.0940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   56.793(5)
_cell_length_b                   15.1843(14)
_cell_length_c                   40.541(4)
_cell_measurement_reflns_used    9174
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      3.16
_cell_volume                     27514(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            108375
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             11094
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1761
_refine_ls_number_reflns         29801
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+27.4319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                21518
_reflns_number_total             29801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00112_si_002.cif
_cod_data_source_block           hkr1407
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4346059