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_7037604
_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            'C147.5 H173.5 Mn N4'
_chemical_formula_weight         2057.34
_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                72.130(2)
_cell_angle_beta                 67.919(2)
_cell_angle_gamma                78.661(2)
_cell_formula_units_Z            2
_cell_length_a                   17.7667(4)
_cell_length_b                   19.5336(5)
_cell_length_c                   20.8577(5)
_cell_measurement_temperature    123(2)
_cell_volume                     6356.9(3)
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            97371
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2223
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.555
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1412
_refine_ls_number_reflns         24925
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+3.6401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                18851
_reflns_number_total             24925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04504e2.cif
_cod_data_source_block           compound1S
_cod_depositor_comments
'Adding full bibliography for 7037604--7037609.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C147.50 H173.50 Mn N4'
_cod_database_code               7037604