Ruthenium Complexes of a Simple Tridentate Ligand Bearing Two "Distal" Pyridine Bases
Seth M. Redmore; Clifton E. F. Rickard; Simon J. Webb; L. James Wright; Inorganic Chemistry 36 (1997) 4743–4748; doi:10.1021/ic961534x

data_4323613
_publ_section_title
;
 Ruthenium Complexes of a Simple Tridentate Ligand Bearing Two "Distal"
 Pyridine Bases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4743
_journal_page_last               4748
_journal_paper_doi               10.1021/ic961534x
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        Synthetic
_chemical_formula_moiety         RuCl2(PPh3)(LMe2{H}2)
_chemical_formula_sum            'C37 H32 Cl2 N5 O2 P Ru'
_chemical_formula_weight         781.62
_chemical_name_systematic
; 
Dichloro(triphenylphosphine)[N,N'-bis(6-methyl-1-pyridinium-2-yl)-
2,6-pyridinedicarboximidato-\k^3^N]ruthenium(II) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                92.55(3)
_cell_angle_beta                 90.06(3)
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_cell_length_b                   11.349(8)
_cell_length_c                   15.710(4)
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1688.6(16)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software'
_computing_data_reduction        'Local software'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   Emperical
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       Prisms
_exptl_crystal_F_000             796
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_refine_ls_restrained_S_obs      1.087
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_refine_ls_R_factor_obs          0.0395
_refine_ls_shift/esd_max         -0.035
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+1.5591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1081
_refine_ls_wR_factor_obs         0.0890
_reflns_number_observed          4013
_reflns_number_total             5298
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961534x_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+1.5591P] 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^)+(0.0494P)^2^+1.5591P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1688.6(15)
_cod_database_code               4323613