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_1100938
_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 H20 N7 O Ru.2(ClO4).(NO3).(H2O).0.5(C6H6)'
_chemical_formula_sum            'C30 H25 Cl2 N8 O13 Ru'
_chemical_formula_weight         877.55
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.644(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.07(3)
_cell_length_b                   9.625(8)
_cell_length_c                   19.353(16)
_cell_measurement_reflns_used    1115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.30
_cell_measurement_theta_min      2.22
_cell_volume                     6765(9)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'SHELXTL and PLATON'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' Bruker Smart APEX'
_diffrn_measurement_device_type  ' CCD Area Detector'
_diffrn_measurement_method       'Omega Scan'
_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  0.1745
_diffrn_reflns_av_sigmaI/netI    0.1605
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22233
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_correction_T_min  0.8654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5014
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0744
_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^)+(0.0786P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                2526
_reflns_number_total             5014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048184wsi20041223_112911.cif
_cod_data_source_block           C30H25Cl2N8O13Ru
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-31

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               1100938