Nitro???ruthenium(ii)???arylazoimidazoles: synthesis, spectra, crystal structure and electrochemistry of dinitro-bis{1-alkyl-2-(arylazo)imidazole}ruthenium(ii). Nitro???nitroso derivatives and reactivity of the electrophilic {Ru-NO}6 system
Byabartta, P.; Jasimuddin, Sk.; Ghosh, B. K.; Sinha, C.; Slawin, A. M. Z.; Woollins, J. D.; New Journal of Chemistry 26 (2002) 1415–; doi:10.1039/b204442k

data_7050939
_publ_section_title
;
 Nitro???ruthenium(ii)???arylazoimidazoles: synthesis, spectra, crystal
 structure and electrochemistry of
 dinitro-bis{1-alkyl-2-(arylazo)imidazole}ruthenium(ii).
 Nitro???nitroso derivatives and reactivity of the electrophilic
 {Ru-NO}6 system
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1415
_journal_paper_doi               10.1039/b204442k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_analytical     'C32 H32 N10 O6 Ru'
_chemical_formula_moiety         'C32 H28 N10 O4 Ru.2[H2 O]'
_chemical_formula_structural     'C32 H32 N10 O6 Ru'
_chemical_formula_sum            'C32 H32 N10 O6 Ru'
_chemical_formula_weight         753.75
_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                 101.2610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6652(8)
_cell_length_b                   18.8842(12)
_cell_length_c                   16.8100(11)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      168
_cell_measurement_theta_min      12
_cell_volume                     3631.7(4)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_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      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7867
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.693215
_exptl_absorpt_correction_T_min  0.397750
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .04
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.362
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_obs          0.0768
_refine_ls_shift/esd_max         -1.848
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2930
_refine_ls_wR_factor_obs         0.1889
_reflns_number_observed          1716
_reflns_number_total             2620
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b204442k.txt
_cod_data_source_block           csdw7
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1514P)^2^+0.0000P] 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^)+(0.1514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050939