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_7117646
_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         'C36 H72 K2 O18, 2(C20 H54 Mn Si6)'
_chemical_formula_sum            'C76 H180 K2 Mn2 O18 Si12'
_chemical_formula_weight         1907.35
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-07 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                87.7850(10)
_cell_angle_beta                 85.0576(10)
_cell_angle_gamma                79.8209(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5416(7)
_cell_length_b                   16.0775(9)
_cell_length_c                   27.2358(15)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.25
_cell_volume                     5383.7(5)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex2 (2012.2-0) (Bruker, 2012)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0629
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49077
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         0.751
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.8201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         24703
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0513P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1280
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                15550
_reflns_number_total             24703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc05166e2.cif
_cod_data_source_block           CYL078FMI
_cod_database_code               7117646
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-4
_shelx_res_checksum              83104