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_4082776
_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_sum            'C26 H61 Mn N Si5'
_chemical_formula_weight         583.14
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 115.714(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0601(16)
_cell_length_b                   17.8101(13)
_cell_length_c                   20.9688(15)
_cell_measurement_reflns_used    3303
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      2.25
_cell_volume                     7086.2(9)
_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_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32564
_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         25.470
_diffrn_reflns_theta_min         1.073
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         32564
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+9.1046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21066
_reflns_number_total             32564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500101m_si_002.cif
_cod_data_source_block           MnTsiAllylQuinuclidine
_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               4082776
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.935
_shelxl_version_number           2013-3
_shelx_res_checksum              55078
_shelx_hkl_checksum              69749