Reactivity studies on [Cp′MnX(thf)]2: manganese amide and polyhydride synthesis
Maekawa, Miyuki; Römelt, Michael; Daniliuc, Constantin G.; Jones, Peter G.; White, Peter S.; Neese, Frank; Walter, Marc D.; Chemical Science 3 (2012) 2972–; doi:10.1039/c2sc20737k

data_1515080
_publ_section_title
;
 Reactivity studies on [Cp&#x2032;MnX(thf)]2: manganese amide and
 polyhydride synthesis
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              2972
_journal_paper_doi               10.1039/c2sc20737k
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C68 H122 Mn5, 2(C5 H12)'
_chemical_formula_sum            'C78 H146 Mn5'
_chemical_formula_weight         1358.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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                 114.339(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.5131(8)
_cell_length_b                   12.7588(4)
_cell_length_c                   25.2896(7)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.95
_cell_measurement_theta_min      3.53
_cell_volume                     8088.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51089
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    6.434
_exptl_absorpt_correction_T_max  0.5655
_exptl_absorpt_correction_T_min  0.2961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0422P)^2^+8.1504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                6656
_reflns_number_total             7315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20737k.txt
_cod_data_source_block           c07309
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1515080