Structural, electronic and acid/base properties of [Ru(bpy(OH)2)3]2+ (bpy(OH)2 = 4,4'-dihydroxy-2,2'-bipyridine).
Fuentes, Michelle J.; Bognanno, Richard J.; Dougherty, William G.; Boyko, Walter J.; Kassel, W. Scott; Dudley, Timothy J.; Paul, Jared J.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12514–12523; doi:10.1039/c2dt31706k

data_7020488
_publ_section_title
;
 Structural, electronic and acid/base properties of [Ru(bpy(OH)2)3]2+
 (bpy(OH)2 = 4,4'-dihydroxy-2,2'-bipyridine).
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12514
_journal_page_last               12523
_journal_paper_doi               10.1039/c2dt31706k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C39 H42 F12 N6 O7 P2 Ru'
_chemical_formula_weight         1097.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.681(3)
_cell_angle_beta                 83.234(3)
_cell_angle_gamma                78.748(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6201(10)
_cell_length_b                   13.0428(11)
_cell_length_c                   14.8647(12)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.34
_cell_volume                     2143.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72892
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         16295
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+1.4536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                12592
_reflns_number_total             16295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31706k.txt
_cod_data_source_block           paul009
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020488