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_4082778
_publ_section_title
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 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         'C19 H48 Mn Si5'
_chemical_formula_sum            'C19 H48 Mn Si5'
_chemical_formula_weight         471.96
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                73.833(2)
_cell_angle_beta                 72.196(2)
_cell_angle_gamma                67.898(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8775(10)
_cell_length_b                   11.6225(10)
_cell_length_c                   13.3833(13)
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      2.33
_cell_volume                     1466.7(2)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67429
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.230
_diffrn_reflns_theta_min         1.626
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7591
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.850
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         11197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.2786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9098
_reflns_number_total             11197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500101m_si_002.cif
_cod_data_source_block           MnTsiAllyl
_cod_depositor_comments
;
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_database_code               4082778
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.822
_shelxl_version_number           2013-3
_shelx_res_checksum              55680
_shelx_hkl_checksum              88798