Effect of 2-(2-Pyridyl)azole-Based Ancillary Ligands (L1-4) on the Electrophilicity of the Nitrosyl Function in [RuII(trpy)(L1-4)(NO)]3+ [trpy = 2,2':6',2''-Terpyridine]. Synthesis, Structures, and Spectroscopic, Electrochemical, and Kinetic Aspects
Nripen Chanda; Debamita Paul; Sanjib Kar; Shaikh M. Mobin; Anindya Datta; Vedavati G. Puranik; K. Krishnamurthy Rao; Goutam Kumar Lahiri; Inorganic Chemistry 44 (2005) 3499–3511; doi:10.1021/ic048184w

data_1100944
_publ_section_title
;
 Effect of 2-(2-Pyridyl)azole-Based Ancillary Ligands (L1-4) on the
 Electrophilicity of the Nitrosyl Function in [RuII(trpy)(L1-4)(NO)]3+
 [trpy = 2,2':6',2''-Terpyridine]. Synthesis, Structures, and
 Spectroscopic, Electrochemical, and Kinetic Aspects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3499
_journal_page_last               3511
_journal_paper_doi               10.1021/ic048184w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C27 H19 N6 O3 Ru.(ClO4).0.5(H2O)'
_chemical_formula_sum            'C27 H20 Cl N6 O7.5 Ru'
_chemical_formula_weight         685.01
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(11)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(6)
_cell_formula_units_Z            8
_cell_length_a                   11.1960(9)
_cell_length_b                   14.4280(10)
_cell_length_c                   34.039(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5498.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4227
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.728
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2760
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+6.7176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                3514
_reflns_number_total             4227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048184wsi20041223_113549.cif
_cod_data_source_block           C27H19N6O3Ru.(ClO4).0.5(H2O)
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-31

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 
;
_cod_original_cell_volume        5498.5(12)
_cod_original_sg_symbol_H-M      'P b c a'
_cod_original_formula_sum        'C27 H20 Cl N6 O7.50 Ru'
_cod_database_code               1100944