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_4323614
_publ_section_title
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 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         Ru(NO2)(NO)(PPh3)(LMe2)
_chemical_formula_sum            'C43 H36 N7 O5 P Ru'
_chemical_formula_weight         862.83
_chemical_name_systematic
; 
(Nitrito-N)nitrosyl(triphenylphosphine)[N,N'-bis(6-methyl-2-pyridinyl)-
2,6-pyridinedicarboximidato-\k^3^N]ruthenium(II) 
 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.62(2)
_cell_angle_beta                 112.20(2)
_cell_angle_gamma                68.22(2)
_cell_formula_units_Z            2
_cell_length_a                   12.204(2)
_cell_length_b                   13.065(3)
_cell_length_c                   14.722(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1973.9(10)
_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      291(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
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7243
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '3600 sec'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   Emperical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       'Irregular fragment'
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         0.229
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.9973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1214
_refine_ls_wR_factor_obs         0.1085
_reflns_number_observed          5861
_reflns_number_total             6946
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961534x_3.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.9973P] 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^)+(0.0731P)^2^+0.9973P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4323614