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_4339626
_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         'C52.50 H49 O7.50 Ru'
_chemical_formula_sum            'C52.5 H49 O7.5 Ru'
_chemical_formula_weight         900.99
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.3130(13)
_cell_angle_beta                 89.6555(13)
_cell_angle_gamma                83.1981(14)
_cell_formula_units_Z            2
_cell_length_a                   10.7422(8)
_cell_length_b                   14.6968(11)
_cell_length_c                   14.7471(11)
_cell_measurement_reflns_used    6678
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.487
_cell_measurement_theta_min      2.250
_cell_volume                     2245.6(3)
_computing_cell_refinement       'Smart version 5.054 (Bruker, 2000)'
_computing_data_collection       'Smart version 5.054 (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus version 6.45a (Bruker 2003)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       /w
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21127
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.92953
_exptl_absorpt_correction_T_min  0.82375
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.270
_platon_squeeze_details
; 
 ?
;
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1934
_reflns_number_gt                6383
_reflns_number_total             10556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701250r-file003.cif
_cod_data_source_block           z
_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 
;
_cod_original_formula_sum        'C52.50 H49 O7.50 Ru'
_cod_database_code               4339626