Enantiospecific Synthesis of Δ and Λ [Ru(bpy)2ppy]+ and [Ru(bpy)2quo]+ (bpy = 2,2'-Bipyridine, ppy = Phenylpyridine-H+, quo = 8-Hydroxyquinolate): 1H and 13C NMR Studies and X-ray Structure Determination of rac-[Ru(bpy)2quo]PF6
Muriel Brissard; Odile Convert; Michel Gruselle; Carine Guyard-Duhayon; René Thouvenot; Inorganic Chemistry 42 (2003) 1378–1385; doi:10.1021/ic026121c

data_4313191
_publ_section_title
;
 Enantiospecific Synthesis of \D and \L [Ru(bpy)2ppy]+ and [Ru(bpy)2quo]+
 (bpy = 2,2'-Bipyridine, ppy = Phenylpyridine-H+, quo =
 8-Hydroxyquinolate): 1H and 13C NMR Studies and X-ray Structure
 Determination of rac-[Ru(bpy)2quo]PF6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1378
_journal_page_last               1385
_journal_paper_doi               10.1021/ic026121c
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' (C29 H22 N5 O1 Ru1 1+) (P1 F6 1-)'
_chemical_formula_sum            'C29 H22 F6 N5 O P Ru'
_chemical_formula_weight         702.56
_chemical_melting_point          ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             02-03-06
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 109.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.079(11)
_cell_length_b                   16.874(3)
_cell_length_c                   17.533(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      12.0
_cell_volume                     6173(4)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
  CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  '  Enraf-nonius CAD4 '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6433
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        10.44
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.63
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'refined from delta-F (Walker & Stuart , 1983)'
_exptl_crystal_colour            ' brown '
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' parallelepiped '
_exptl_crystal_F_000             2806.24
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.45
_refine_diff_density_min         -2.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0310
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3297
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.007204
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
  2.07     1.53     1.51
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0842
_reflns_limit_h_max              25
_reflns_limit_h_min              -27
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3297
_reflns_number_total             6039
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic026121c.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/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z 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_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C29 H22 F6 N5 O1 P1 Ru1 '
_cod_database_code               4313191