(2,2'-Dipyridyl sulfide-<i>N</i>,<i>N</i>')hydroxybis(nitrito-<i>O</i>)(nitrogen monoxide-<i>N</i>)ruthenium(III)
Bruno, Giuseppe; Nicoló, Francesco; Tresoldi, Giuseppe; Acta Crystallographica Section C 56 (2000) 282–283; doi:10.1107/S0108270199014687

data_2010737
_publ_section_title
;
 (2,2'-Dipyridyl
 sulfide-<i>N</i>,<i>N</i>')hydroxybis(nitrito-<i>O</i>)(nitrogen
 monoxide-<i>N</i>)ruthenium(III)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              282
_journal_page_last               283
_journal_paper_doi               10.1107/S0108270199014687
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ru (N O) (N O2)2 (O H) (C10 H8 N2 S)]'
_chemical_formula_moiety         'C10 H9 N5 O6 Ru S'
_chemical_formula_sum            'C10 H9 N5 O6 Ru S'
_chemical_formula_weight         428.35
_chemical_name_systematic
;
(2,2'-dipyridyl sulfide-N,N')hydroxybis(nitrito-O)(nitrosyl-O)ruthenium(II)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.802(4)
_cell_length_b                   8.9550(10)
_cell_length_c                   13.820(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      6.5
_cell_volume                     2920.2(7)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990a)'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material
'locally modified PARST97 (Nardelli, 1995) and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_av_sigmaI/netI    .040
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3452
_diffrn_reflns_theta_full        .50
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  .860
_exptl_absorpt_correction_T_min  .785
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(Kopfmann & Huber, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .12
_refine_diff_density_max         .860
_refine_diff_density_min         -.363
_refine_ls_extinction_coef       .00015(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .879
_refine_ls_R_factor_all          .043
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0357P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .064
_reflns_number_gt                2480
_reflns_number_total             3375
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1084.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010737
_cod_database_fobs_code          2010737