Chiral recognition of amino esters by ruthenium porphyrin complexes and crystal structure of {5,10,15,20-tetrakis[o-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoylamino)phenyl]porphyrin}bis(L-valine methyl ester)ruthenium(II) (α,α,β,β isomer)
Morice, Christophe; Le Maux, Paul; Simonneaux, Gérard; Toupet, Loic; Journal of the Chemical Society, Dalton Transactions  (1998) 4165–; doi:10.1039/a804704i

data_7026983
_publ_contact_author
;
Toupet Loic
G.M.C.M.-UMR6626
Universite de Rennes
Campus de Beaulieu
35042 RENNES cedex , FRANCE
;
_publ_section_title
;
 Chiral recognition of amino esters by ruthenium porphyrin complexes and
 crystal structure of
 {5,10,15,20-tetrakis[o-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoylamino)phenyl]porphyrin}bis(L-valine
 methyl ester)ruthenium(II) (\a,\a,\b,\b isomer)
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4165
_journal_paper_doi               10.1039/a804704i
_journal_year                    1998
_chemical_formula_sum            'C103 H94 F12 N10 O12 Ru'
_chemical_formula_weight         1992.89
_space_group_IT_number           19
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.199(3)
_cell_length_b                   16.372(4)
_cell_length_c                   37.318(13)
_cell_measurement_temperature    120(2)
_cell_volume                     9286(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .983
_diffrn_measured_fraction_theta_max .983
_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  0.2224
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8817
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.263
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4096
_refine_diff_density_max         .566
_refine_diff_density_min         -.720
_refine_diff_density_rms         .084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         8777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+4.8960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                6156
_reflns_number_total             8777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            804704Isup1.cif
_cod_data_source_block           alfadef
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_database_code               7026983