First example of an enantiopure planar chiral ligand built on a (η5-cyclohexadienyl)Mn(CO)3 scaffold
Cetiner, Derya; Jacques, Béatrice; Payet, Elina; Chavarot-Kerlidou, Murielle; Rose-Munch, Françoise; Rose, Eric; Tranchier, Jean-Philippe; Herson, Patrick; Dalton Transactions  (2009) 27–29; doi:10.1039/b817192k

data_7030742
_publ_section_title
;
 First example of an enantiopure planar chiral ligand built on a
 (\h5-cyclohexadienyl)Mn(CO)3 scaffold
;
_journal_coden_ASTM              DTARAF
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              27
_journal_page_last               29
_journal_paper_doi               10.1039/b817192k
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H36 Cl1 Mn1 N1 O4 P1 Pd1'
_chemical_formula_sum            'C38 H36 Cl Mn N O4 P Pd'
_chemical_formula_weight         798.46
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3085(19)
_cell_length_b                   15.525(3)
_cell_length_c                   20.700(3)
_cell_measurement_reflns_used    328
_cell_measurement_temperature    200
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     3634.2(11)
_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 0.993
_diffrn_measured_fraction_theta_max 0.902
_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  0.031
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28746
_diffrn_reflns_theta_full        27.695
_diffrn_reflns_theta_max         33.775
_diffrn_reflns_theta_min         2.803
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.88
_refine_diff_density_min         -1.08
_refine_ls_abs_structure_details 'Flack (1983), 5210 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.027(13)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9775
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         12383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001240
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.66P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0727
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0727
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                10613
_reflns_number_total             12398
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0407
_oxford_reflns_number_all        12383
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_duplicate_entry             7000189
_cod_data_source_file            b817192k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/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
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3634.0(10)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C38 H36 Cl1 Mn1 N1 O4 P1 Pd1'
_cod_database_code               7030742