Synthesis, structure, redox, NLO and DNA interaction aspects of [((L'-'")2RuII)3(mu3-L)]3+ and [(L')2RuII(NC5H4S-)]+[L3- = 1,3,5-triazine-2,4,6-trithiolato, L'-'" = arylazopyridine].
Kar, Sanjib; Pradhan, Biswajit; Sinha, Rajeev Kumar; Kundu, Tapanendu; Kodgire, Prashant; Rao, K. Krishnamurthy; Puranik, Vedavati G.; Lahiri, Goutam Kumar; Dalton transactions (Cambridge, England : 2003)  (2004) 1752–1760; doi:10.1039/b403332a

data_7014203
_publ_section_title
;
 Synthesis, structure, redox, NLO and DNA interaction aspects of
 [((L'-'")2RuII)3(mu3-L)]3+ and [(L')2RuII(NC5H4S-)]+[L3- =
 1,3,5-triazine-2,4,6-trithiolato, L'-'" = arylazopyridine].
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1752
_journal_page_last               1760
_journal_paper_doi               10.1039/b403332a
_journal_year                    2004
_chemical_formula_sum            'C69 H56 Cl3 N21 O13 Ru3 S3'
_chemical_formula_weight         1893.09
_chemical_melting_point          'C69 H54 N21 Ru3 S3 (ClO4)3.H2O.'
_chemical_name_common            'Trinuclear Ru Complex'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.586(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.716(8)
_cell_length_b                   23.618(12)
_cell_length_c                   20.997(11)
_cell_measurement_reflns_used    869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.37
_cell_volume                     7793(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.2493
_diffrn_reflns_av_sigmaI/netI    0.2247
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66492
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.8492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         13698
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                5665
_reflns_number_total             13698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403332a.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
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.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_sg_symbol_H-M      P21/n
_cod_database_code               7014203