<i>trans</i>-Diaquabis(2,2'-bipyridine-<i>N</i>,<i>N</i>')ruthenium(II) Bis(hexafluorophosphate)
Weathers, Norman R.; Sadoski, Robert C.; Durham, Bill; Cordes, A. Wallace; Acta Crystallographica Section C 53 (1997) 1047–1049; doi:10.1107/S0108270197004381

data_2006388
_publ_section_title
;
 <i>trans</i>-Diaquabis(2,2'-bipyridine-<i>N</i>,<i>N</i>')ruthenium(II)
 Bis(hexafluorophosphate)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1047
_journal_page_last               1049
_journal_paper_doi               10.1107/S0108270197004381
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ru (C10 H8 N2)2 (H2 O)2 ] (P F6)2'
_chemical_formula_moiety         '[Ru(H2 O)2 (C10 H8 N2)2 ] (PF6)2'
_chemical_formula_sum            'C20 H20 F12 N4 O2 P2 Ru'
_chemical_formula_weight         739.39
_chemical_name_common
;
  trans-diaquabis(2,2'-bipyridine)ruthenium(II) hexafluorophosphate
;
_chemical_name_systematic
;
 trans-diaquabis(2,2'-bipyridine)ruthenium(II) hexafluorophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.941(10)
_cell_angle_beta                 94.805(14)
_cell_angle_gamma                98.788(11)
_cell_formula_units_Z            1
_cell_length_a                   7.5670(14)
_cell_length_b                   8.7781(7)
_cell_length_c                   10.2806(16)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     631.79(17)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1994)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX and ORTEPII (Johnson, 1976)'
_computing_publication_material  NRCVAX95
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2965
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             366.0
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.080
_refine_diff_density_min         -0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.90
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2754
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0025F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_obs         .051
_reflns_number_observed          2754
_reflns_number_total             2754
_reflns_observed_criterion       'Inet > 0.0'
_cod_data_source_file            fr1040.cif
_cod_data_source_block           structure1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

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 '1/[\s^2^(F) + 0.0025F^2^]' 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^(F) +
0.0025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        631.79(16)
_cod_database_code               2006388