Diastereoselective Synthesis, Spectroscopy, and Electrochemistry of Ruthenium(II) Complexes of Substituted Pyrazolylpyridine Ligands
Yue Luo; Pierre G. Potvin; Yu-Hong Tse; A. B. P. Lever; Inorganic Chemistry 35 (1996) 5445–5452; doi:10.1021/ic950694q

data_4323894
_publ_section_title
;
 Diastereoselective Synthesis, Spectroscopy, and Electrochemistry of
 Ruthenium(II) Complexes of Substituted Pyrazolylpyridine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5445
_journal_page_last               5452
_journal_paper_doi               10.1021/ic950694q
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C52 H50 F12 N8 O4 P2 Ru'
_chemical_formula_weight         1242.01
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.76
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.442(13)
_cell_length_b                   18.469(15)
_cell_length_c                   23.785(9)
_cell_measurement_temperature    293(2)
_cell_volume                     11156(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6102
_diffrn_reflns_theta_max         20.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.430
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             5056
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_obs          0.1031
_refine_ls_shift/esd_max         0.092
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1868P)^2^+57.9846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3218
_refine_ls_wR_factor_obs         0.2573
_reflns_number_observed          3069
_reflns_number_total             5208
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950694q.cif
_cod_data_source_block           yue2d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1868P)^2^+57.9846P] 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^)+(0.1868P)^2^+57.9846P] 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        11156.0(112)
_cod_database_code               4323894