Closing the Gap: Preparation and Characterization of the First Half-Open and Open Manganocene Complexes
Reiners, Matthias; Baabe, Dirk; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.; Organometallics 35 (2016) 1986–; doi:10.1021/acs.organomet.6b00281

data_4088651
_publ_section_title
;
 Closing the Gap: Preparation and Characterization of the First Half-Open
 and Open Manganocene Complexes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1986
_journal_paper_doi               10.1021/acs.organomet.6b00281
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C30 H50 Mn'
_chemical_formula_weight         465.64
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 92.203(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.1685(3)
_cell_length_b                   27.0688(6)
_cell_length_c                   20.3896(5)
_cell_measurement_reflns_used    39111
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.2780
_cell_measurement_theta_min      3.8850
_cell_volume                     5608.1(2)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            275679
_diffrn_reflns_theta_full        75.00
_diffrn_reflns_theta_max         76.00
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         11661
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0323P)^2^+4.4973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                10867
_reflns_number_total             11661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00281_si_004.cif
_cod_data_source_block           mr48
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088651