Ferrocenyl-Substituted (η5-Hydroxyalkylcyclohexadienyl)tricarbonylmanganese Complexes: Synthesis, Structural Determinations, and Formation of Carbenium Ions
Eloi, Antoine; Poizat, Mael; Hautecoeur, Albin; Panossian, Armen; Rose-Munch, Françoise; Rose, Eric; Organometallics 30 (2011) 5564–; doi:10.1021/om200905p

data_4065530
_publ_section_title
;
 Ferrocenyl-Substituted
 (\h5-Hydroxyalkylcyclohexadienyl)tricarbonylmanganese Complexes:
 Synthesis, Structural Determinations, and Formation of Carbenium Ions
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5564
_journal_paper_doi               10.1021/om200905p
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C27 H23 Fe Mn O5'
_chemical_formula_sum            'C27 H23 Fe Mn O5'
_chemical_formula_weight         538.24
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.725(2)
_cell_angle_beta                 108.453(3)
_cell_angle_gamma                111.514(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5141(4)
_cell_length_b                   10.7253(5)
_cell_length_c                   12.2530(8)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.27
_cell_volume                     1154.03(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21976
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.3374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                6159
_reflns_number_total             7036
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200905p_si_002.cif
_cod_data_source_block           alh089
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        1154.03(10)
_cod_database_code               4065530