<i>trans</i>-[Bis-2,6-(2-benzimidazolyl-κ<i>N</i>^2^)pyridine-κ<i>N</i>]nitrobis(triphenylphosphine-<i>P</i>)ruthenium(II) Perchlorate Ethanol Solvate
Lim, Jong Wan; Yeo, Hwan Jin; Jeong, Jong Hwa; Acta Crystallographica Section C 53 (1997) 1405–1407; doi:10.1107/S0108270197006082

data_2006596
_publ_contact_author
;
      Prof. Jong Hwa Jeong
      Department of Chemistry
      Kyungpook National University
      Tegu, 702-701
      Korea
;
_publ_section_title
;<i>trans</i>-[Bis-2,6-(2-benzimidazolyl-\k<i>N</i>^2^)pyridine-\k<i>N</i>]nitrobis(triphenylphosphine-<i>P</i>)ruthenium(II)
 Perchlorate Ethanol Solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1405
_journal_page_last               1407
_journal_paper_doi               10.1107/S0108270197006082
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Ru (N O2)(C19 H13 N5)(C18 H15 P)2]Cl O4, C2 H6 O1'
_chemical_formula_sum            'C57 H49 Cl N6 O7 P2 Ru'
_chemical_formula_weight         1128.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                96.02(2)
_cell_angle_beta                 94.49(2)
_cell_angle_gamma                98.42(2)
_cell_formula_units_Z            2
_cell_length_a                   11.991(2)
_cell_length_b                   13.951(4)
_cell_length_c                   14.923(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      10.0
_cell_volume                     2444.7(11)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6933
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   'empirical via 4\y scans (Fair, 1990)'
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'tetragonal prism'
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.902
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.100
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_obs          .0661
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0991P)^2^+4.9903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1639
_refine_ls_wR_factor_obs         .1590
_reflns_number_observed          5441
_reflns_number_total             5731
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1147.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0991P)^2^+4.9903P] 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^)+(0.0991P)^2^+4.9903P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2445.0(10)
_cod_original_formula_sum        '[Ru (C57 H49 N6 O3 P2)], Cl O4'
_cod_database_code               2006596