Synthesis and characterization of ruthenium and rhenium nucleosides.
Wang, Peijiao; Miller, Jeremiah E.; Henling, Lawrence M.; Stern, Charlotte L.; Frank, Natia L.; Eckermann, Amanda L.; Meade, Thomas J.; Inorganic chemistry 46 (2007) 9853–9862; doi:10.1021/ic701250r

data_4339623
_publ_section_title
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 Synthesis and characterization of ruthenium and rhenium nucleosides.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9853
_journal_page_last               9862
_journal_paper_doi               10.1021/ic701250r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C28 H24 B Cl4 F4 N6 O Ru'
_chemical_formula_sum            'C28 H24 B Cl4 F4 N6 O Ru'
_chemical_formula_weight         790.21
_chemical_name_systematic
; 
 Bis(2,2-bipyridine)ruthenium(II)[(pyridin-2-one)-amino] 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.494(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.351(3)
_cell_length_b                   24.925(5)
_cell_length_c                   19.879(4)
_cell_measurement_reflns_used    8004
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.24
_cell_volume                     6433(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.1004
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58971
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.9385
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         15642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0743
_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^)+(0.1211P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2251
_reflns_number_gt                7692
_reflns_number_total             15642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701250r-file005.cif
_cod_data_source_block           s95tm
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339623