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_1515079
_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         'C42 H74 I2 Mn2 O2'
_chemical_formula_sum            'C42 H74 I2 Mn2 O2'
_chemical_formula_weight         974.69
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                105.125(2)
_cell_angle_beta                 102.783(2)
_cell_angle_gamma                100.418(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2320(4)
_cell_length_b                   9.9138(4)
_cell_length_c                   13.3547(5)
_cell_measurement_reflns_used    3677
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.40
_cell_measurement_theta_min      3.57
_cell_volume                     1113.14(8)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15296
_diffrn_reflns_theta_full        71.87
_diffrn_reflns_theta_max         71.87
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    15.724
_exptl_absorpt_correction_T_max  0.5069
_exptl_absorpt_correction_T_min  0.3023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0327P)^2^+2.3564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                3895
_reflns_number_total             4115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20737k.txt
_cod_data_source_block           walter_temp
_cod_original_cell_volume        1113.13(8)
_cod_database_code               1515079