Kinetic control of stereoselectivity of halide substitution in arene ruthenium pyridyloxazoline complexes; a rare case of net inversion†
Davenport, Adam J.; Davies, David L.; Fawcett, John; Garratt, Shaun A.; Russell, David R.; Chemical Communications  (1999) 2331–; doi:10.1039/a907873h

data_7110732
_publ_section_title
;
 Kinetic control of stereoselectivity of halide substitution in arene
 ruthenium pyridyloxazoline complexes; a rare case of net
 inversion&#x2020;
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2331
_journal_paper_doi               10.1039/a907873h
_journal_year                    1999
_chemical_formula_sum            'C20 H26 Br F6 N2 O Ru Sb'
_chemical_formula_weight         727.16
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5892(9)
_cell_length_b                   9.5732(14)
_cell_length_c                   29.369(3)
_cell_measurement_reflns_used    59
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.32
_cell_volume                     2414.9(5)
_computing_cell_refinement       'XSCANS (Fait, 1991)'
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'XSCANS (Fait, 1991)'
_computing_molecular_graphics    'SHELXTL/PC ver5.0 (Sheldrick, 1996)'
_computing_publication_material  'SHELXTL/PC ver5.0 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXTL/PC ver5.0 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXTL/PC ver5.0 (Sheldrick, 1996)'
_diffrn_ambient_temperature      190(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3782
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.460
_exptl_absorpt_correction_T_max  0.411
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   'analytical (SHELXTL/PC)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.134
_refine_diff_density_min         -2.099
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+44.9165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1364
_refine_ls_wR_factor_obs         0.1326
_reflns_number_observed          3311
_reflns_number_total             3570
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            907873hsup1.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+44.9165P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+44.9165P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7110732