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_4078408
_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_compound_source        'Prof. T. Hanusa - Vanderbilt University'
_chemical_formula_sum            'C34 H58 Mn'
_chemical_formula_weight         521.74
_chemical_name_common            97042a
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.322(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.2998(9)
_cell_length_b                   16.8944(9)
_cell_length_c                   23.4009(13)
_cell_measurement_temperature    173(2)
_cell_volume                     6438.7(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15175
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.189
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.189
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_obs          0.0780
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+4.6965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1886
_refine_ls_wR_factor_obs         0.1570
_reflns_number_observed          3160
_reflns_number_total             5579
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om980596n.cif
_cod_data_source_block           Mn_[(C3H7)4C5H]2Mn;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+4.6965P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+4.6965P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4078408