Stabilisation of carbonyl free amidinato-manganese(ii) hydride complexes: "masked" sources of manganese(i) in organometallic synthesis.
Fohlmeister, Lea; Jones, Cameron; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1436–1442; doi:10.1039/c5dt04504e

data_7037609
_publ_section_title
;
 Stabilisation of carbonyl free amidinato-manganese(ii) hydride complexes:
 &quot;masked&quot; sources of manganese(i) in organometallic synthesis.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1436
_journal_page_last               1442
_journal_paper_doi               10.1039/c5dt04504e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C58 H86 Mn2 N4 O2'
_chemical_formula_weight         981.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_audit_update_record
;
2015-12-03 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.002(3)
_cell_angle_beta                 103.792(3)
_cell_angle_gamma                106.646(4)
_cell_formula_units_Z            1
_cell_length_a                   10.2505(4)
_cell_length_b                   10.6927(4)
_cell_length_c                   14.2503(6)
_cell_measurement_temperature    123(2)
_cell_volume                     1360.52(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9780
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                3646
_reflns_number_total             5334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04504e2.cif
_cod_data_source_block           compound6
_cod_depositor_comments
'Adding full bibliography for 7037604--7037609.cif.'
_cod_original_cell_volume        1360.52(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7037609