A new optically pure half-sandwich Cp‒Ru diphosphine complex with a chiral metal centre, (<i>S</i>)-Ru(η^5^-C~5~H~5~)(EPHOS)Cl {EPHOS is (+)-(1<i>R</i>,2<i>S</i>)-2-[(diphenylphosphino)methylamino]-1-phenylpropyl diphenylphosphinite}
Haquette, Pierre; Lebideau, Franck; Dagorne, Samuel; Marrot, Jérôme; Jaouen, Gérard; Acta Crystallographica Section C 58 (2002) m551–m552; doi:10.1107/S0108270102018395

data_2013028
_publ_section_title
;
 A new optically pure half-sandwich Cp--Ru diphosphine complex with a
 chiral metal centre, (<i>S</i>)-Ru(\h^5^-C~5~H~5~)(EPHOS)Cl {EPHOS is
 (+)-(1<i>R</i>,2<i>S</i>)-2-[(diphenylphosphino)methylamino]-1-phenylpropyl
 diphenylphosphinite}
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m551
_journal_page_last               m552
_journal_paper_doi               10.1107/S0108270102018395
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ru (C5 H5) Cl (C34 H33 N O P2)]'
_chemical_formula_moiety         'C39 H38 Cl N O P2 Ru'
_chemical_formula_sum            'C39 H38 Cl N O P2 Ru'
_chemical_formula_weight         735.16
_chemical_name_common            (S)-Ru(\h^5^-C~5~H~5){(+)EPHOS}Cl
_chemical_name_systematic
;chloro(\h^5^-cyclopentadienyl)-(+)-{(2S,3R)-2-[(diphenylphosphino)methylamino]-
3-phenylpropyl
 diphenylphosphinite-\k^2^P,P'}ruthenium(II)
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.27340(10)
_cell_length_b                   14.33760(10)
_cell_length_c                   18.6640(2)
_cell_measurement_reflns_used    14894
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      1.79
_cell_volume                     3551.92(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Make Model CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25398
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.59
_refine_ls_abs_structure_details 'Flack (1983), with 3652 Friedel pairs Query'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       0.00095(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0316P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.067
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                6619
_reflns_number_total             9351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1228.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2013028
_cod_database_fobs_code          2013028