(η6-Bromoarene)Mn(CO)3+Complexes: Synthesis and Applications to the Functionalization of (η5-Cyclohexadienyl)Mn(CO)3Complexes by Halogen−Metal Exchange Reaction
Eloi, Antoine; Rose-Munch, Françoise; Rose, Eric; Lennartz, Petra; Organometallics 28 (2009) 5757–; doi:10.1021/om9006517

data_4070207
_publ_section_title
;
 (\h6-Bromoarene)Mn(CO)3+Complexes: Synthesis and Applications to the
 Functionalization of (\h5-Cyclohexadienyl)Mn(CO)3Complexes by
 Halogen&#x2212;Metal Exchange Reaction
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5757
_journal_paper_doi               10.1021/om9006517
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C17 H14 Mn1 O5'
_chemical_formula_sum            'C17 H14 Mn O5'
_chemical_formula_weight         353.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 104.778(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1656(13)
_cell_length_b                   9.5568(9)
_cell_length_c                   17.075(2)
_cell_measurement_reflns_used    187
_cell_measurement_temperature    200
_cell_measurement_theta_max      24
_cell_measurement_theta_min      4
_cell_volume                     1604.0(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16275
_diffrn_reflns_theta_full        30.011
_diffrn_reflns_theta_max         30.011
_diffrn_reflns_theta_min         2.467
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.88
_refine_ls_extinction_coef       76.930
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9456
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001647
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 1.94P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1263
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1263
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                3349
_reflns_number_total             4665
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0697
_oxford_reflns_number_all        4662
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            om9006517_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'refu' changed to 'refU'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C17 H14 Mn1 O5'
_cod_database_code               4070207