Manganese(II) Alkyl/π-Allyl Complexes Resistant to Ligand Redistribution
Chadha, Preeti; Emslie, David J. H.; Jenkins, Hilary A.; Organometallics 33 (2014) 1467–; doi:10.1021/om500101m

data_4082773
_publ_section_title
;
 Manganese(II) Alkyl/\p-Allyl Complexes Resistant to Ligand Redistribution
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1467
_journal_paper_doi               10.1021/om500101m
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety
'0.11(C31 H72 Br Li Mn O3 Si5), 0.89(C31 H72 Cl Li Mn O3 Si5)'
_chemical_formula_sum            'C31 H72 Br0.11 Cl0.89 Li Mn O3 Si5'
_chemical_formula_weight         735.70
_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                83.519(6)
_cell_angle_beta                 83.708(7)
_cell_angle_gamma                77.459(5)
_cell_formula_units_Z            2
_cell_length_a                   11.127(3)
_cell_length_b                   11.834(4)
_cell_length_c                   17.621(5)
_cell_measurement_reflns_used    5095
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.30
_cell_volume                     2241.8(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21898
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.8579
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         9224
_refine_ls_number_restraints     867
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+1.2898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                6533
_reflns_number_total             9224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500101m_si_002.cif
_cod_data_source_block           MnTsiAllyl.LiCl.3THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2241.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082773