Ruthenium alkynyl, carbene and alkenyl complexes containing pendant uracil groups: an investigation into the formation of alkenyl-phosphonio complexes
Cowley, Michael J.; Lynam, Jason M.; Moneypenny, Robert S.; Whitwood, Adrian C.; Wilson, Alastair J.; Dalton Transactions  (2009) 9529–9542; doi:10.1039/b912855g

data_7002706
_publ_section_title
;
 Ruthenium alkynyl, carbene and alkenyl complexes containing pendant
 uracil groups: an investigation into the formation of
 alkenyl-phosphonio complexes
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9529
_journal_page_last               9542
_journal_paper_doi               10.1039/b912855g
_journal_year                    2009
_chemical_formula_moiety         'C68 H58 O P3 Ru, C F3 O3 S, 0.56(C H2 Cl2)'
_chemical_formula_sum            'C69.56 H59.11 Cl1.11 F3 O4 P3 Ru S'
_chemical_formula_weight         1281.43
_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                82.335(3)
_cell_angle_beta                 88.087(3)
_cell_angle_gamma                80.744(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3173(14)
_cell_length_b                   14.380(2)
_cell_length_c                   20.203(3)
_cell_measurement_reflns_used    2202
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      2.23
_cell_volume                     2931.7(7)
_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, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18538
_diffrn_reflns_theta_full        22.61
_diffrn_reflns_theta_max         22.61
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1318.2
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                5731
_reflns_number_total             7692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912855g.txt
_cod_data_source_block           CCDC737836_compound6c[OTf]
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002706