Steric Influence on the Structure, Magnetic Properties, and Reactivity of Hexa- and Octaisopropylmanganocene
Hays, Melanie L.; Burkey, David J.; Overby, Jason S.; Hanusa, Timothy P.; Sellers, Scott P.; Yee, Gordon T.; Young, Victor G.; Organometallics 17 (1998) 5521–; doi:10.1021/om980596n

data_4078407
_publ_section_title
;
 Steric Influence on the Structure, Magnetic Properties, and Reactivity of
 Hexa- and Octaisopropylmanganocene
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5521
_journal_paper_doi               10.1021/om980596n
_journal_volume                  17
_journal_year                    1998
_chemical_formula_moiety         'C28 H46 Mn '
_chemical_formula_sum            'C28 H46 Mn'
_chemical_formula_weight         437.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sun Nov  9 00:40:00 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                100.605(9)
_cell_angle_beta                 117.710(7)
_cell_angle_gamma                76.342(8)
_cell_formula_units_Z            1
_cell_length_a                   9.116(1)
_cell_length_b                   9.3585(7)
_cell_length_c                   8.828(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      89.5
_cell_measurement_theta_min      87.4
_cell_volume                     645.49(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.04323
_diffrn_orient_matrix_UB_12      0.00393
_diffrn_orient_matrix_UB_13      0.12733
_diffrn_orient_matrix_UB_21      -0.11811
_diffrn_orient_matrix_UB_22      0.02433
_diffrn_orient_matrix_UB_23      -0.01354
_diffrn_orient_matrix_UB_31      -0.00280
_diffrn_orient_matrix_UB_32      -0.10759
_diffrn_orient_matrix_UB_33      -0.00978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuKalpha
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2059
_diffrn_reflns_theta_max         60.03
_diffrn_standards_decay_%        1.33
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       prism
_exptl_crystal_F_000             239.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       100001.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.930
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1735
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0396
_refine_ls_shift/su_max          0.5555
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0492
_reflns_number_observed          1735
_reflns_number_total             2059
_reflns_observed_criterion       3sigma(I)
_cod_data_source_file            om980596n.cif
_cod_data_source_block           Mn_[(C3H7)3C5H2]2Mn;
_cod_original_cell_volume        645.6(3)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C28 H46 Mn '
_cod_database_code               4078407