A Simple Route to Keto-Substituted (η5-Cyclohexadienyl)Mn(CO)3Complexes Using Organomanganese Transmetalation: Structural and Theoretical Characterizations
Eloi, Antoine; Rose-Munch, Françoise; Rose, Eric; Chavarot-Kerlidou, Murielle; Gérard, Hélène; Organometallics 28 (2009) 925–; doi:10.1021/om800863t

data_4068457
_publ_section_title
;
 A Simple Route to Keto-Substituted (\h5-Cyclohexadienyl)Mn(CO)3Complexes
 Using Organomanganese Transmetalation: Structural and Theoretical
 Characterizations
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              925
_journal_paper_doi               10.1021/om800863t
_journal_volume                  28
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C21 H15 Mn1 O5 S1'
_chemical_formula_sum            'C21 H15 Mn O5 S'
_chemical_formula_weight         434.34
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-02-14
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 98.608(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8801(13)
_cell_length_b                   15.8666(15)
_cell_length_c                   12.4541(9)
_cell_measurement_reflns_used    173
_cell_measurement_temperature    250
_cell_measurement_theta_max      21
_cell_measurement_theta_min      4
_cell_volume                     1930.4(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      250
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_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       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19737
_diffrn_reflns_theta_full        25.601
_diffrn_reflns_theta_max         32.001
_diffrn_reflns_theta_min         1.654
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details 'Flack (1983), 5121 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1517
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         5603
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.004199
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.07 -0.741 0.510 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0705
_refine_ls_wR_factor_gt          0.0294
_refine_ls_wR_factor_ref         0.0294
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5603
_reflns_number_total             11779
_reflns_threshold_expression     I>3.0\s(I)
_oxford_structure_analysis_title '2131438 Compound X'
_cod_data_source_file            om800863t_si_001.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C21 H15 Mn1 O5 S1'
_cod_database_code               4068457