Salts of the two-coordinate homoleptic manganese(I) dialkyl anion [Mn{C(SiMe3)3}2]^-^ with quenched orbital magnetism
C.-Y. Lin; J. C. Fettinger; N. F. Chilton; A. Formanuik; F. Grandjean; G. J. Long; P. P. Power; Chem.Commun. 51 (2015) 13275–; doi:10.1039/C5cc05166E

data_7117647
_publ_section_title
;
 Salts of the two-coordinate homoleptic manganese(I) dialkyl anion
 [Mn{C(SiMe3)3}2]^-^ with quenched orbital magnetism
;
_journal_name_full               Chem.Commun.
_journal_page_first              13275
_journal_paper_doi               10.1039/C5cc05166E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C20 H40 K O10, C20 H54 Mn Si6'
_chemical_formula_sum            'C40 H94 K Mn O10 Si6'
_chemical_formula_weight         997.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2014-11-07 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4983(10)
_cell_length_b                   14.4287(8)
_cell_length_c                   21.2812(11)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.80
_cell_volume                     5679.5(5)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex2 (2013.10-2) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31846
_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         29.998
_diffrn_reflns_theta_min         1.705
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/2 (Sheldrick, 2014)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       Block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         8283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+3.0362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                7160
_reflns_number_total             8283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc05166e2.cif
_cod_data_source_block           CYL090FMI
_cod_database_code               7117647
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.938
_shelxl_version_number           2014/6
_shelx_res_checksum              85900